D10-p6-2k

Structural Information

Molecular Formula

C₉₁H₁₃₇N₂₇O₂₆S₂

SMILES

C[C@H](C(=O)N)NC(=O)[C@@H](C)NC(=O)[C@H]1CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@@H]2C(=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)N1)CC(C)C)CC3=CNC4=CC=CC=C43)CCC(=O)O)CC5=CNC6=CC=CC=C65)CCC(=O)O)CCC(=O)N)CO)CCCNC(=N)N)CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)C

InChI

InChI=1S/C91H137N27O26S2/c1-45(2)35-62-82(136)117-67(87(141)104-48(5)75(129)103-46(3)74(95)128)43-145-146-44-68(116-76(130)47(4)102-71(123)40-101-77(131)56(21-11-13-31-92)106-78(132)57(105-49(6)121)22-12-14-32-93)88(142)115-65(41-119)85(139)107-58(23-15-33-98-91(96)97)79(133)114-66(42-120)86(140)110-61(25-28-70(94)122)90(144)118-34-16-24-69(118)89(143)109-60(27-30-73(126)127)81(135)112-63(36-50-38-99-54-19-9-7-17-52(50)54)83(137)108-59(26-29-72(124)125)80(134)113-64(84(138)111-62)37-51-39-100-55-20-10-8-18-53(51)55/h7-10,17-20,38-39,45-48,56-69,99-100,119-120H,11-16,21-37,40-44,92-93H2,1-6H3,(H2,94,122)(H2,95,128)(H,101,131)(H,102,123)(H,103,129)(H,104,141)(H,105,121)(H,106,132)(H,107,139)(H,108,137)(H,109,143)(H,110,140)(H,111,138)(H,112,135)(H,113,134)(H,114,133)(H,115,142)(H,116,130)(H,117,136)(H,124,125)(H,126,127)(H4,96,97,98)/t46-,47-,48-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m1/s1

InChIKey

FVDSAJFMZRYHCM-LZFUHHACSA-N

Compound name

3-[(3R,6R,9R,12R,15S,20S,23R,26R,29R,32R,35R,38R)-15-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]propanoyl]amino]-20-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-3-(3-amino-3-oxopropyl)-9-(3-carbamimidamidopropyl)-29-(2-carboxyethyl)-6,12-bis(hydroxymethyl)-26,32-bis(1H-indol-3-ylmethyl)-23-(2-methylpropyl)-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontan-35-yl]propanoic acid

Related CIDs

• CID 16197559