P280

Structural Information

Molecular Formula

C₁₁₂H₁₆₂N₃₆O₄₃S₁₀

SMILES

CC(=O)NCSC[C@@H](C(=O)NCC(=O)N[C@@H](CSCNC(=O)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CS[C@H]1CC(=O)N(C1=O)COCN2C(=O)C[C@@H](C2=O)SC[C@@H](C(=O)N)NC(=O)CNC(=O)CNC(=O)[C@H](CSCNC(=O)C)NC(=O)CNC(=O)[C@H](CSCNC(=O)C)NC(=O)CNC(=O)CNC(=O)[C@@H]3CSCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N3)CC(=O)O)CSCCCN)CC4=CC=C(C=C4)O)C(=O)N)NC(=O)CNC(=O)CNC(=O)[C@@H]5CSCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N5)CC(=O)O)CSCCCN)CC6=CC=C(C=C6)O

InChI

InChI=1S/C112H162N36O43S10/c1-55(149)129-49-196-41-69(141-89(165)35-125-101(179)71(43-198-51-131-57(3)151)139-85(161)31-119-81(157)27-123-105(183)75-39-194-47-91(167)135-63(19-59-7-11-61(153)12-8-59)107(185)143-73(37-192-17-5-15-113)103(181)127-33-87(163)133-65(21-95(171)172)109(187)145-75)99(177)121-25-79(155)117-29-83(159)137-67(97(115)175)45-200-77-23-93(169)147(111(77)189)53-191-54-148-94(170)24-78(112(148)190)201-46-68(98(116)176)138-84(160)30-118-80(156)26-122-100(178)70(42-197-50-130-56(2)150)142-90(166)36-126-102(180)72(44-199-52-132-58(4)152)140-86(162)32-120-82(158)28-124-106(184)76-40-195-48-92(168)136-64(20-60-9-13-62(154)14-10-60)108(186)144-74(38-193-18-6-16-114)104(182)128-34-88(164)134-66(22-96(173)174)110(188)146-76/h7-14,63-78,153-154H,5-6,15-54,113-114H2,1-4H3,(H2,115,175)(H2,116,176)(H,117,155)(H,118,156)(H,119,157)(H,120,158)(H,121,177)(H,122,178)(H,123,183)(H,124,184)(H,125,179)(H,126,180)(H,127,181)(H,128,182)(H,129,149)(H,130,150)(H,131,151)(H,132,152)(H,133,163)(H,134,164)(H,135,167)(H,136,168)(H,137,159)(H,138,160)(H,139,161)(H,140,162)(H,141,165)(H,142,166)(H,143,185)(H,144,186)(H,145,187)(H,146,188)(H,171,172)(H,173,174)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1

InChIKey

NQQYGNMPSAJCFD-XZZMYFQKSA-N

Compound name

2-[(3R,6S,12R,15S)-3-[[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-1-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-1-[[2-[[2-[[(2R)-3-[(3S)-1-[[(3S)-3-[(2R)-2-[[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[2-[[2-[[(3R,6S,12R,15S)-12-(3-aminopropylsulfanylmethyl)-6-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadecane-3-carbonyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-amino-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methoxymethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-12-(3-aminopropylsulfanylmethyl)-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclooctadec-6-yl]acetic acid

Related CIDs

• CID 70689339