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- ChemComp-SMK: (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(2-aminoethyl)-N... -

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Basic information

EntryDatabase: PDB chemical components / ID: SMK
NameName: (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(2-aminoethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide

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Chemical information

Composition
Formula: C29H39N5O3 / Number of atoms: 76 / Formula weight: 505.652 / Formal charge: 0
Others

3eyl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SMK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EYL
History
Create componentOct 22, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / SureChEMBL / ZINC / 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 10.04O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC(=O)C(N)CC)C(CCC3CC4)CCN
CACTVS 3.341CC[CH](N)C(=O)N[CH]1[CH](CCN)CC[CH]2CC[CH](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.5.0CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CCN)N

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SMILES CANONICAL

CACTVS 3.341CC[C@H](N)C(=O)N[C@H]1[C@@H](CCN)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.5.0CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CCN)N

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InChI

InChI 1.03InChI=1S/C29H39N5O3/c1-2-23(31)27(35)33-26-21(17-18-30)13-14-22-15-16-24(34(22)29(26)37)28(36)32-25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-26H,2,13-18,30-31H2,1H3,(H,32,36)(H,33,35)/t21-,22+,23+,24+,26+/m1/s1

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InChIKey

InChI 1.03KQHWCFZCUNTTCW-VEGWMBEDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(2-aminoethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
OpenEye OEToolkits 1.5.0(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(2-aminoethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[5,1-g]azepine-3-carboxamide

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PDB entries

Showing all 2 items

PDB-3eyl:
Crystal structure of XIAP BIR3 domain in complex with a Smac-mimetic compound

PDB-3mup:
cIAP1-BIR3 domain in complex with the Smac-mimetic compound Smac037

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