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- ChemComp-9F1: methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-c... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9F1
NameName: methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate

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Chemical information

Composition
Formula: C27H26ClF2N5O4 / Number of atoms: 65 / Formula weight: 557.976 / Formal charge: 0
Others

5q0h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9F1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Q0H
History
Create componentMay 4, 2017
Initial releaseJul 12, 2017
External linksUniChem / ChemSpider / 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 12.01n2c3c1ccc(NC(OC)=O)cc1NC(CC(C)C=CCC(c2nc3Cl)NC(c4c(F)cc(cc4F)C)=O)=O
CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)C[CH](C)C=CC[CH](NC(=O)c3c(F)cc(C)cc3F)c4[nH]c(Cl)c2n4)c1
OpenEye OEToolkits 2.0.6Cc1cc(c(c(c1)F)C(=O)NC2CC=CC(CC(=O)Nc3cc(ccc3-c4c([nH]c2n4)Cl)NC(=O)OC)C)F

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SMILES CANONICAL

CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)C[C@@H](C)/C=C/C[C@H](NC(=O)c3c(F)cc(C)cc3F)c4[nH]c(Cl)c2n4)c1
OpenEye OEToolkits 2.0.6Cc1cc(c(c(c1)F)C(=O)N[C@H]2C/C=C/[C@@H](CC(=O)Nc3cc(ccc3-c4c([nH]c2n4)Cl)NC(=O)OC)C)F

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InChI

InChI 1.03InChI=1S/C27H26ClF2N5O4/c1-13-5-4-6-19(33-26(37)22-17(29)9-14(2)10-18(22)30)25-34-23(24(28)35-25)16-8-7-15(31-27(38)39-3)12-20(16)32-21(36)11-13/h4-5,7-10,12-13,19H,6,11H2,1-3H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)/b5-4+/t13-,19-/m0/s1

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InChIKey

InChI 1.03UUVQJAVRCULCGQ-WTAWDTCZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
OpenEye OEToolkits 2.0.6methyl ~{N}-[(11~{R},12~{E},15~{S})-15-[[2,6-bis(fluoranyl)-4-methyl-phenyl]carbonylamino]-18-chloranyl-11-methyl-9-oxidanylidene-8,17,19-triazatricyclo[14.2.1.0^{2,7}]nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-yl]carbamate

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PDB entries

Showing all 1 items

PDB-5q0h:
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate

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