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- ChemComp-851: N-{(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 851
NameName: N-{(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl}-N~2~-methyl-L-alaninamide

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Chemical information

Composition
Formula: C29H36N4O2S / Number of atoms: 72 / Formula weight: 504.687 / Formal charge: 0
Others

3gta

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 851 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GTA
History
Create componentApr 15, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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(C(=O)N4CCCC4c1nc2c(cccc2s1)c3ccccc3)C5CCCCC5)C(NC)C
CACTVS 3.341CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2CCC[CH]2c3sc4cccc(c5ccccc5)c4n3
OpenEye OEToolkits 1.5.0CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2c3nc4c(cccc4s3)c5ccccc5)NC

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SMILES CANONICAL

CACTVS 3.341CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3sc4cccc(c5ccccc5)c4n3
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3nc4c(cccc4s3)c5ccccc5)NC

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InChI

InChI 1.03InChI=1S/C29H36N4O2S/c1-19(30-2)27(34)31-25(21-13-7-4-8-14-21)29(35)33-18-10-16-23(33)28-32-26-22(15-9-17-24(26)36-28)20-11-5-3-6-12-20/h3,5-6,9,11-12,15,17,19,21,23,25,30H,4,7-8,10,13-14,16,18H2,1-2H3,(H,31,34)/t19-,23-,25-/m0/s1

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InChIKey

InChI 1.03ZMBDQSBUBMMIRB-QXWFJRNPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl}-N~2~-methyl-L-alaninamide
OpenEye OEToolkits 1.5.0(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylamino-propanamide

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PDB entries

Showing all 1 items

PDB-3gta:
Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic

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