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- ChemComp-ME4: 3-CHLORO-N-((1R,2S) -2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)CYCLOH... -

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Basic information

EntryDatabase: PDB chemical components / ID: ME4
NameName: 3-chloro-N-((1R,2S) -2-(4-(2-oxopyridin-1(2H)-yl)benzamido)cyclohexyl)-1H-indole-6-carboxamide

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Chemical information

Composition
Formula: C27H25ClN4O3 / Number of atoms: 60 / Formula weight: 488.965 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: ME4 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentApr 10, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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=C1C=CC=CN1c2ccc(cc2)C(=O)NC5CCCCC5NC(=O)c3ccc4c(c3)ncc4Cl
CACTVS 3.341Clc1c[nH]c2cc(ccc12)C(=O)N[CH]3CCCC[CH]3NC(=O)c4ccc(cc4)N5C=CC=CC5=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC2CCCCC2NC(=O)c3ccc4c(c3)[nH]cc4Cl)N5C=CC=CC5=O

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SMILES CANONICAL

CACTVS 3.341Clc1c[nH]c2cc(ccc12)C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c4ccc(cc4)N5C=CC=CC5=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@H]2CCCC[C@H]2NC(=O)c3ccc4c(c3)[nH]cc4Cl)N5C=CC=CC5=O

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InChI

InChI 1.03InChI=1S/C27H25ClN4O3/c28-21-16-29-24-15-18(10-13-20(21)24)27(35)31-23-6-2-1-5-22(23)30-26(34)17-8-11-19(12-9-17)32-14-4-3-7-25(32)33/h3-4,7-16,22-23,29H,1-2,5-6H2,(H,30,34)(H,31,35)/t22-,23+/m0/s1

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InChIKey

InChI 1.03PMRPPULYFDNTHJ-XZOQPEGZSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-chloro-N-[(1R,2S)-2-({[4-(2-oxopyridin-1(2H)-yl)phenyl]carbonyl}amino)cyclohexyl]-1H-indole-6-carboxamide
OpenEye OEToolkits 1.5.03-chloro-N-[(1R,2S)-2-[[4-(2-oxopyridin-1-yl)phenyl]carbonylamino]cyclohexyl]-1H-indole-6-carboxamide

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PDB entries

Showing all 1 items

PDB-2p94:
Factor xa in complex with the inhibitor 3-chloro-N-((1R,2S)-2-(4-(2-oxopyridin-1(2H)-yl)benzamido)cyclohexyl)-1H-indole-6-carboxamide

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