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- ChemComp-9F7: methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9F7
NameName: methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate

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Chemical information

Composition
Formula: C29H30ClN9O4 / Number of atoms: 73 / Formula weight: 604.059 / Formal charge: 0
Others

5q0g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9F7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Q0G
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 12.01c1c(cc2c(c1)c5cnc(C(CCCC(C(N2)=O)CC)NC(=O)[C@H]=[C@H]c3cc(ccc3n4nnnc4)Cl)n5)NC(OC)=O
CACTVS 3.385CC[CH]1CCC[CH](NC(=O)C=Cc2cc(Cl)ccc2n3cnnn3)c4[nH]cc(n4)c5ccc(NC(=O)OC)cc5NC1=O
OpenEye OEToolkits 2.0.6CCC1CCCC(c2[nH]cc(n2)-c3ccc(cc3NC1=O)NC(=O)OC)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl

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SMILES CANONICAL

CACTVS 3.385CC[C@@H]1CCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2n3cnnn3)c4[nH]cc(n4)c5ccc(NC(=O)OC)cc5NC1=O
OpenEye OEToolkits 2.0.6CC[C@@H]1CCC[C@@H](c2[nH]cc(n2)-c3ccc(cc3NC1=O)NC(=O)OC)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl

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InChI

InChI 1.03InChI=1S/C29H30ClN9O4/c1-3-17-5-4-6-22(34-26(40)12-7-18-13-19(30)8-11-25(18)39-16-32-37-38-39)27-31-15-24(35-27)21-10-9-20(33-29(42)43-2)14-23(21)36-28(17)41/h7-17,22H,3-6H2,1-2H3,(H,31,35)(H,33,42)(H,34,40)(H,36,41)/b12-7+/t17-,22+/m1/s1

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InChIKey

InChI 1.03DHQBMGRBCCQVRL-NDFTWLSWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
OpenEye OEToolkits 2.0.6methyl ~{N}-[(10~{R},14~{S})-14-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-ethyl-9-oxidanylidene-8,16,18-triazatricyclo[13.2.1.0^{2,7}]octadeca-1(17),2,4,6,15(18)-pentaen-5-yl]carbamate

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PDB entries

Showing all 1 items

PDB-5q0g:
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate

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