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- ChemComp-MBM: N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrro... -

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Basic information

EntryDatabase: PDB chemical components / ID: MBM
NameName: N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide

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Chemical information

Composition
Formula: C28H32N6O4 / Number of atoms: 70 / Formula weight: 516.591 / Formal charge: 0
Others

3k9x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MBM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K9X
History
Create componentOct 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 11.02O=C2N(CC(=O)N1CCCC1)CCCCC2N/C(=N\c4cc3c(oc(c3)C)cc4)NC(=O)c5cccnc5
CACTVS 3.352Cc1oc2ccc(cc2c1)N=C(N[CH]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c5cccnc5
OpenEye OEToolkits 1.7.0Cc1cc2cc(ccc2o1)N=C(NC3CCCCN(C3=O)CC(=O)N4CCCC4)NC(=O)c5cccnc5

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SMILES CANONICAL

CACTVS 3.352Cc1oc2ccc(cc2c1)N=C(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c5cccnc5
OpenEye OEToolkits 1.7.0Cc1cc2cc(ccc2o1)/N=C(\N[C@H]3CCCCN(C3=O)CC(=O)N4CCCC4)/NC(=O)c5cccnc5

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InChI

InChI 1.03InChI=1S/C28H32N6O4/c1-19-15-21-16-22(9-10-24(21)38-19)30-28(32-26(36)20-7-6-11-29-17-20)31-23-8-2-3-14-34(27(23)37)18-25(35)33-12-4-5-13-33/h6-7,9-11,15-17,23H,2-5,8,12-14,18H2,1H3,(H2,30,31,32,36)/t23-/m0/s1

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InChIKey

InChI 1.03GNYXHJVKEWBHAI-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 11.02N-[N'-(2-methyl-1-benzofuran-5-yl)-N-{(3S)-2-oxo-1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]azepan-3-yl}carbamimidoyl]pyridine-3-carboxamide
OpenEye OEToolkits 1.6.1N-[(E)-N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-yl-ethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-3k9x:
X-ray crystal structure of human fxa in complex with (S)-N-((2-METHYLBENZOFURAN-5-YLAMINO)(2-OXO-1-(2-OXO-2- (PYRROLIDIN-1-YL)ETHYL)AZEPAN-3- YLAMINO)METHYLENE)NICOTINAMIDE

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