Nrc-13

Structural Information

Molecular Formula

C₁₂₆H₂₁₂N₃₄O₂₈

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CN)O

InChI

InChI=1S/C126H212N34O28/c1-66(2)53-91(75(17)161)150-119(182)96(58-78-41-43-81(164)44-42-78)154-121(184)98(60-80-63-135-65-139-80)155-111(174)87(38-25-30-50-130)147-116(179)93(55-68(5)6)151-107(170)74(16)141-115(178)92(54-67(3)4)152-109(172)84(35-22-27-47-127)142-100(166)64-138-122(185)102(71(11)12)158-125(188)105(77(19)163)160-112(175)88(39-26-31-51-131)149-123(186)103(72(13)14)157-114(177)90(45-46-101(167)168)144-106(169)73(15)140-108(171)85(36-23-28-48-128)145-110(173)86(37-24-29-49-129)146-117(180)94(56-69(7)8)153-118(181)95(57-70(9)10)156-124(187)104(76(18)162)159-113(176)89(40-32-52-136-126(133)134)148-120(183)97(143-99(165)61-132)59-79-62-137-83-34-21-20-33-82(79)83/h20-21,33-34,41-44,62-63,65-74,76-77,84-98,102-105,137,162-164H,22-32,35-40,45-61,64,127-132H2,1-19H3,(H,135,139)(H,138,185)(H,140,171)(H,141,178)(H,142,166)(H,143,165)(H,144,169)(H,145,173)(H,146,180)(H,147,179)(H,148,183)(H,149,186)(H,150,182)(H,151,170)(H,152,172)(H,153,181)(H,154,184)(H,155,174)(H,156,187)(H,157,177)(H,158,188)(H,159,176)(H,160,175)(H,167,168)(H4,133,134,136)/t73-,74-,76+,77+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,102-,103-,104-,105-/m0/s1

InChIKey

ZLYGOBLKBPKEQD-DMCUEXMQSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16131777