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- ChemComp-9ZM: methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]pr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9ZM
NameName: methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate

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Chemical information

Composition
Formula: C31H26ClFN10O4 / Number of atoms: 73 / Formula weight: 657.054 / Formal charge: 0
Others

5wb6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9ZM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WB6
History
Create componentJun 29, 2017
Initial releaseAug 2, 2017
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / 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 12.01n6cn(c1c(cc(Cl)cc1)[C@H]=[C@H]C(NC4c2nc(cn2)c3c(cc(cc3)NC(OC)=O)NC(CCc5nc(C4)ccc5F)=O)=O)nn6
CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)CCc3nc(C[CH](NC(=O)C=Cc4cc(Cl)ccc4n5cnnn5)c6[nH]cc2n6)ccc3F)c1
OpenEye OEToolkits 2.0.6COC(=O)Nc1ccc-2c(c1)NC(=O)CCc3c(ccc(n3)CC(c4[nH]cc2n4)NC(=O)C=Cc5cc(ccc5n6cnnn6)Cl)F

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SMILES CANONICAL

CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)CCc3nc(C[C@H](NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5)c6[nH]cc2n6)ccc3F)c1
OpenEye OEToolkits 2.0.6COC(=O)Nc1ccc-2c(c1)NC(=O)CCc3c(ccc(n3)C[C@@H](c4[nH]cc2n4)NC(=O)/C=C/c5cc(ccc5n6cnnn6)Cl)F

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InChI

InChI 1.03InChI=1S/C31H26ClFN10O4/c1-47-31(46)37-20-4-6-21-24(13-20)38-29(45)11-8-23-22(33)7-5-19(36-23)14-25(30-34-15-26(21)40-30)39-28(44)10-2-17-12-18(32)3-9-27(17)43-16-35-41-42-43/h2-7,9-10,12-13,15-16,25H,8,11,14H2,1H3,(H,34,40)(H,37,46)(H,38,45)(H,39,44)/b10-2+/t25-/m0/s1

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InChIKey

InChI 1.03RMPNNJSYICOFTF-PRQZJMEUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate

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PDB entries

Showing all 1 items

PDB-5wb6:
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate

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