Contrajervin

Structural Information

Molecular Formula

C₂₀₈H₂₉₃N₆₅O₇₂S₈

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)N[C@@H](CC8=CC=C(C=C8)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]9CCCN9C(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)N

InChI

InChI=1S/C208H293N65O72S8/c1-3-95(2)166(271-193(333)139(85-280)261-198(338)146(92-352)270-199(339)147(93-353)265-176(316)117(21-11-51-225-208(219)220)243-185(325)127(64-162(299)300)237-158(294)76-234-170(310)134(80-275)259-197(337)145(91-351)269-192(332)138(84-279)262-201(341)149-23-13-53-273(149)203(343)131(63-152(212)288)238-159(295)77-233-168(308)119(54-96-24-34-104(281)35-25-96)246-188(328)130(67-165(305)306)255-200(340)148-22-12-52-272(148)160(296)78-235-172(312)141(87-347)263-175(315)116(20-10-50-224-207(217)218)242-183(323)125(61-103-70-221-94-236-103)251-186(326)129(66-164(303)304)254-187(327)128(65-163(301)302)253-173(313)114(18-8-48-222-205(213)214)241-167(307)111(209)44-47-161(297)298)202(342)256-122(57-99-30-40-107(284)41-31-99)179(319)252-126(62-151(211)287)184(324)249-124(60-102-69-227-113-17-7-5-15-110(102)113)182(322)264-140(86-346)171(311)232-73-154(290)228-71-153(289)229-74-156(292)239-135(81-276)189(329)260-137(83-278)191(331)248-121(56-98-28-38-106(283)39-29-98)180(320)267-144(90-350)196(336)258-133(79-274)169(309)231-72-155(291)230-75-157(293)240-136(82-277)190(330)268-142(88-348)194(334)244-115(19-9-49-223-206(215)216)174(314)247-120(55-97-26-36-105(282)37-27-97)178(318)245-118(45-46-150(210)286)177(317)266-143(89-349)195(335)250-123(59-101-68-226-112-16-6-4-14-109(101)112)181(321)257-132(204(344)345)58-100-32-42-108(285)43-33-100/h4-7,14-17,24-43,68-70,94-95,111,114-149,166,226-227,274-285,346-353H,3,8-13,18-23,44-67,71-93,209H2,1-2H3,(H2,210,286)(H2,211,287)(H2,212,288)(H,221,236)(H,228,290)(H,229,289)(H,230,291)(H,231,309)(H,232,311)(H,233,308)(H,234,310)(H,235,312)(H,237,294)(H,238,295)(H,239,292)(H,240,293)(H,241,307)(H,242,323)(H,243,325)(H,244,334)(H,245,318)(H,246,328)(H,247,314)(H,248,331)(H,249,324)(H,250,335)(H,251,326)(H,252,319)(H,253,313)(H,254,327)(H,255,340)(H,256,342)(H,257,321)(H,258,336)(H,259,337)(H,260,329)(H,261,338)(H,262,341)(H,263,315)(H,264,322)(H,265,316)(H,266,317)(H,267,320)(H,268,330)(H,269,332)(H,270,339)(H,271,333)(H,297,298)(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H,344,345)(H4,213,214,222)(H4,215,216,223)(H4,217,218,224)(H4,219,220,225)/t95-,111-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,166-/m0/s1

InChIKey

LNMKWWPBMBGKLP-BGYXMGBUSA-N

Compound name

(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2R)-1-[[2-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16131978