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- ChemComp-0O6: (3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0O6
NameName: (3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5- ...Name: (3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide]

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Chemical information

Composition
Formula: C64H88N14O8 / Number of atoms: 174 / Formula weight: 1181.473 / Formal charge: 0
Others

4eb9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0O6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EB9
History
Create componentMar 29, 2012
Initial releaseNov 30, 2012
External linksUniChem / ChemSpider / BindingDB / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C9N1C(CCC1C(=O)NC(c2ccccc2)c3nnn(c3)CCCCc4ccc(cc4)CCCCn5nnc(c5)C(c6ccccc6)NC(=O)C8N7C(=O)C(NC(=O)C(NC)CC)C(CO)CCC7CC8)CCC(CO)C9NC(=O)C(NC)CC
CACTVS 3.370CC[CH](NC)C(=O)N[CH]1[CH](CO)CC[CH]2CC[CH](N2C1=O)C(=O)N[CH](c3ccccc3)c4cn(CCCCc5ccc(CCCCn6cc(nn6)[CH](NC(=O)[CH]7CC[CH]8CC[CH](CO)[CH](NC(=O)[CH](CC)NC)C(=O)N78)c9ccccc9)cc5)nn4
OpenEye OEToolkits 1.7.6CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4cn(nn4)CCCCc5ccc(cc5)CCCCn6cc(nn6)C(c7ccccc7)NC(=O)C8CCC9N8C(=O)C(C(CC9)CO)NC(=O)C(CC)NC)CO)NC

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SMILES CANONICAL

CACTVS 3.370CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H](c3ccccc3)c4cn(CCCCc5ccc(CCCCn6cc(nn6)[C@@H](NC(=O)[C@@H]7CC[C@@H]8CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N78)c9ccccc9)cc5)nn4
OpenEye OEToolkits 1.7.6CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H](c3ccccc3)c4cn(nn4)CCCCc5ccc(cc5)CCCCn6cc(nn6)[C@H](c7ccccc7)NC(=O)[C@@H]8CC[C@H]9N8C(=O)[C@H]([C@H](CC9)CO)NC(=O)[C@H](CC)NC)CO)NC

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InChI

InChI 1.03InChI=1S/C64H88N14O8/c1-5-49(65-3)59(81)69-57-45(39-79)27-29-47-31-33-53(77(47)63(57)85)61(83)67-55(43-19-9-7-10-20-43)51-37-75(73-71-51)35-15-13-17-41-23-25-42(26-24-41)18-14-16-36-76-38-52(72-74-76)56(44-21-11-8-12-22-44)68-62(84)54-34-32-48-30-28-46(40-80)58(64(86)78(48)54)70-60(82)50(6-2)66-4/h7-12,19-26,37-38,45-50,53-58,65-66,79-80H,5-6,13-18,27-36,39-40H2,1-4H3,(H,67,83)(H,68,84)(H,69,81)(H,70,82)/t45-,46-,47+,48+,49+,50+,53+,54+,55+,56+,57+,58+/m1/s1

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InChIKey

InChI 1.03XKEIDWZKJDOBEL-OKDMWEIPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide] (non-preferred name)
OpenEye OEToolkits 1.7.6(3S,6S,7S,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]carbonylamino]-phenyl-methyl]-1,2,3-triazol-1-yl]butyl]phenyl]butyl]-1,2,3-triazol-4-yl]-phenyl-methyl]-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

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PDB entries

Showing all 2 items

PDB-4eb9:
cIAP1-BIR3 in complex with a divalent Smac mimetic

PDB-4ec4:
XIAP-BIR3 in complex with a potent divalent Smac mimetic

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