Sd2(49-95)cys55ser

Structural Information

Molecular Formula

C₁₉₄H₂₉₄N₆₄O₆₉S₄

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2)CC3=CC=CC=C3)CO)CO)CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CCC(=O)N)CCCCN)CO)CC(=O)N)CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]5CCCN5C(=O)CNC(=O)CNC(=O)[C@@H]6CCCN6C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CO)NC(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)O

InChI

InChI=1S/C194H294N64O69S4/c1-88(153(287)213-72-142(276)227-116(62-100-69-207-87-219-100)169(303)223-91(4)154(288)221-90(3)155(289)225-93(6)192(326)327)224-188(322)150(94(7)265)253-144(278)74-214-159(293)110(44-47-135(198)269)233-181(315)128-83-328-331-86-131(184(318)248-127(82-264)180(314)246-126(81-263)179(313)243-122(77-259)161(295)216-73-143(277)226-113(170(304)251-128)59-97-27-11-10-12-28-97)252-190(324)151(95(8)266)254-168(302)109(36-23-55-210-194(205)206)229-156(290)89(2)220-141(275)71-215-160(294)119(66-148(283)284)238-182(316)129-84-329-330-85-130(183(317)247-125(80-262)178(312)237-117(63-137(200)271)174(308)245-123(78-260)176(310)232-107(33-17-20-52-197)164(298)234-111(167(301)250-129)45-48-136(199)270)249-166(300)108(35-22-54-209-193(203)204)231-173(307)118(64-138(201)272)240-186(320)133-38-24-56-256(133)145(279)75-212-140(274)70-217-185(319)132-37-26-58-258(132)191(325)121(65-139(202)273)242-165(299)106(32-16-19-51-196)228-157(291)92(5)222-163(297)112(46-49-147(281)282)235-175(309)120(67-149(285)286)239-172(306)115(61-99-68-211-103-30-14-13-29-102(99)103)236-177(311)124(79-261)244-171(305)114(60-98-40-42-101(268)43-41-98)241-189(323)152(96(9)267)255-187(321)134-39-25-57-257(134)146(280)76-218-158(292)105(31-15-18-50-195)230-162(296)104-34-21-53-208-104/h10-14,27-30,40-43,68-69,87-96,104-134,150-152,208,211,259-268H,15-26,31-39,44-67,70-86,195-197H2,1-9H3,(H2,198,269)(H2,199,270)(H2,200,271)(H2,201,272)(H2,202,273)(H,207,219)(H,212,274)(H,213,287)(H,214,293)(H,215,294)(H,216,295)(H,217,319)(H,218,292)(H,220,275)(H,221,288)(H,222,297)(H,223,303)(H,224,322)(H,225,289)(H,226,277)(H,227,276)(H,228,291)(H,229,290)(H,230,296)(H,231,307)(H,232,310)(H,233,315)(H,234,298)(H,235,309)(H,236,311)(H,237,312)(H,238,316)(H,239,306)(H,240,320)(H,241,323)(H,242,299)(H,243,313)(H,244,305)(H,245,308)(H,246,314)(H,247,317)(H,248,318)(H,249,300)(H,250,301)(H,251,304)(H,252,324)(H,253,278)(H,254,302)(H,255,321)(H,281,282)(H,283,284)(H,285,286)(H,326,327)(H4,203,204,209)(H4,205,206,210)/t88-,89-,90-,91-,92-,93-,94+,95+,96+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,150-,151-,152-/m0/s1

InChIKey

LQGJFBBDESGEDH-URPBKAKSSA-N

Compound name

(4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[(2S)-2-[[2-[[2-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(4R,7S,10S,13S,16S,19S,22R)-10-(4-aminobutyl)-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(4R,7S,13S,16S,19S,22R)-4-[[(2S)-5-amino-1-[[2-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-7-benzyl-13,16,19-tris(hydroxymethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-16-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-13,19-bis(hydroxymethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-22-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16186172