K15r m52e aprotinin

Structural Information

Molecular Formula

C₂₈₀H₄₃₆N₈₆O₈₀S₆

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H]6CCCN6C(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@@H]8CCCN8C(=O)[C@@H]9CCCN9C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N

InChI

InChI=1S/C280H436N86O80S6/c1-22-140(11)217(359-267(439)218(141(12)23-2)358-237(409)169(69-47-103-308-279(299)300)326-224(396)144(15)319-230(402)166(66-44-100-305-276(293)294)332-258(430)195(135-452)354-260(432)196-71-49-105-363(196)209(383)128-315-264(436)219(148(19)368)360-253(425)182(117-157-79-85-160(373)86-80-157)347-262(434)198-73-51-107-365(198)272(444)199-74-52-108-366(199)271(443)174(90-94-212(388)389)336-242(414)176(110-137(5)6)337-259(431)194(134-451)352-247(419)179(113-153-57-32-26-33-58-153)342-250(422)188(122-214(392)393)348-261(433)197-72-50-106-364(197)270(442)161(284)61-42-98-303-274(289)290)266(438)335-168(68-46-102-307-278(297)298)233(405)338-180(115-155-75-81-158(371)82-76-155)245(417)339-178(112-152-55-30-25-31-56-152)244(416)340-181(116-156-77-83-159(372)84-78-156)246(418)344-184(118-201(286)375)240(412)320-145(16)225(397)324-162(62-36-39-95-281)228(400)317-142(13)222(394)312-127-208(382)322-175(109-136(3)4)241(413)351-192(132-449)256(428)333-171(87-91-200(285)374)239(411)362-220(149(20)369)268(440)349-183(114-154-59-34-27-35-60-154)252(424)356-216(139(9)10)265(437)357-215(138(7)8)263(435)314-124-205(379)311-126-207(381)323-191(131-448)255(427)331-165(65-43-99-304-275(291)292)229(401)318-143(14)223(395)325-163(63-37-40-96-282)231(403)328-167(67-45-101-306-277(295)296)232(404)343-185(119-202(287)376)249(421)345-186(120-203(288)377)248(420)341-177(111-151-53-28-24-29-54-151)243(415)330-164(64-38-41-97-283)234(406)350-189(129-367)254(426)321-146(17)226(398)327-172(88-92-210(384)385)236(408)346-187(121-213(390)391)251(423)353-193(133-450)257(429)334-173(89-93-211(386)387)235(407)329-170(70-48-104-309-280(301)302)238(410)361-221(150(21)370)269(441)355-190(130-447)227(399)313-123-204(378)310-125-206(380)316-147(18)273(445)446/h24-35,53-60,75-86,136-150,161-199,215-221,367-373,447-452H,22-23,36-52,61-74,87-135,281-284H2,1-21H3,(H2,285,374)(H2,286,375)(H2,287,376)(H2,288,377)(H,310,378)(H,311,379)(H,312,394)(H,313,399)(H,314,435)(H,315,436)(H,316,380)(H,317,400)(H,318,401)(H,319,402)(H,320,412)(H,321,426)(H,322,382)(H,323,381)(H,324,397)(H,325,395)(H,326,396)(H,327,398)(H,328,403)(H,329,407)(H,330,415)(H,331,427)(H,332,430)(H,333,428)(H,334,429)(H,335,438)(H,336,414)(H,337,431)(H,338,405)(H,339,417)(H,340,416)(H,341,420)(H,342,422)(H,343,404)(H,344,418)(H,345,421)(H,346,408)(H,347,434)(H,348,433)(H,349,440)(H,350,406)(H,351,413)(H,352,419)(H,353,423)(H,354,432)(H,355,441)(H,356,424)(H,357,437)(H,358,409)(H,359,439)(H,360,425)(H,361,410)(H,362,411)(H,384,385)(H,386,387)(H,388,389)(H,390,391)(H,392,393)(H,445,446)(H4,289,290,303)(H4,291,292,304)(H4,293,294,305)(H4,295,296,306)(H4,297,298,307)(H4,299,300,308)(H4,301,302,309)/t140-,141-,142-,143-,144-,145-,146-,147-,148+,149+,150+,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,215-,216-,217-,218-,219-,220-,221-/m0/s1

InChIKey

PWKGOKZXKJXVAK-GQGXFJSLSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2R)-1-[[2-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16197280