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- ChemComp-QEV: methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imida... -

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Basic information

EntryDatabase: PDB chemical components / ID: QEV
NameName: methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate

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Chemical information

Composition
Formula: C31H30ClFN6O4 / Number of atoms: 73 / Formula weight: 605.059 / Formal charge: 0
Others

5qtu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QEV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QTU
History
Create componentOct 18, 2019
Initial releaseDec 25, 2019
External linksUniChem / ChemSpider / 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 12.01C2(C(CCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(=O)c5c(n(c4c(c(Cl)ccc4)F)cn5)C)C)=O
CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)[CH](C)CCC[CH](NC(=O)c3ncn(c3C)c4cccc(Cl)c4F)c5cc2ccn5)c1
OpenEye OEToolkits 2.0.6Cc1c(ncn1c2cccc(c2F)Cl)C(=O)NC3CCCC(C(=O)Nc4cc(ccc4-c5ccnc3c5)NC(=O)OC)C

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SMILES CANONICAL

CACTVS 3.385COC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3ncn(c3C)c4cccc(Cl)c4F)c5cc2ccn5)c1
OpenEye OEToolkits 2.0.6Cc1c(ncn1c2cccc(c2F)Cl)C(=O)N[C@H]3CCC[C@H](C(=O)Nc4cc(ccc4-c5ccnc3c5)NC(=O)OC)C

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InChI

InChI 1.03InChI=1S/C31H30ClFN6O4/c1-17-6-4-8-23(37-30(41)28-18(2)39(16-35-28)26-9-5-7-22(32)27(26)33)25-14-19(12-13-34-25)21-11-10-20(36-31(42)43-3)15-24(21)38-29(17)40/h5,7,9-17,23H,4,6,8H2,1-3H3,(H,36,42)(H,37,41)(H,38,40)/t17-,23+/m1/s1

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InChIKey

InChI 1.03REWLFHBRHNXKCO-HXOBKFHXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
OpenEye OEToolkits 2.0.6methyl ~{N}-[(10~{R},14~{S})-14-[[1-(3-chloranyl-2-fluoranyl-phenyl)-5-methyl-imidazol-4-yl]carbonylamino]-10-methyl-9-oxidanylidene-8,16-diazatricyclo[13.3.1.0^{2,7}]nonadeca-1(18),2,4,6,15(19),16-hexaen-5-yl]carbamate

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PDB entries

Showing all 1 items

PDB-5qtu:
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate

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