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- ChemComp-QLJ: ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]pro... -

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Basic information

EntryDatabase: PDB chemical components / ID: QLJ
NameName: ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate

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Chemical information

Composition
Formula: C32H33ClN8O5 / Number of atoms: 79 / Formula weight: 645.108 / Formal charge: 0
Others

5qty

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QLJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QTY
History
Create componentNov 15, 2019
Initial releaseJan 29, 2020
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 12.01C2(CCCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(=O)[C@H]=[C@H]c4cc(ccc4n5nnnc5)Cl)C(OCC)=O
CACTVS 3.385CCOC(=O)[CH]1CCCC[CH](NC(=O)C=Cc2cc(Cl)ccc2n3cnnn3)c4cc(ccn4)c5ccc(NC(=O)OC)cc5N1
OpenEye OEToolkits 2.0.6CCOC(=O)C1CCCCC(c2cc(ccn2)-c3ccc(cc3N1)NC(=O)OC)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)[C@H]1CCCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2n3cnnn3)c4cc(ccn4)c5ccc(NC(=O)OC)cc5N1
OpenEye OEToolkits 2.0.6CCOC(=O)[C@H]1CCCC[C@@H](c2cc(ccn2)-c3ccc(cc3N1)NC(=O)OC)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl

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InChI

InChI 1.03InChI=1S/C32H33ClN8O5/c1-3-46-31(43)26-7-5-4-6-25(38-30(42)13-8-21-16-22(33)9-12-29(21)41-19-35-39-40-41)28-17-20(14-15-34-28)24-11-10-23(18-27(24)37-26)36-32(44)45-2/h8-19,25-26,37H,3-7H2,1-2H3,(H,36,44)(H,38,42)/b13-8+/t25-,26+/m0/s1

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InChIKey

InChI 1.03SBASSQZHYOTWFU-RXPDHRDVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate
OpenEye OEToolkits 2.0.6ethyl (9~{R},14~{S})-14-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-8,16-diazatricyclo[13.3.1.0^{2,7}]nonadeca-1(18),2,4,6,15(19),16-hexaene-9-carboxylate

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PDB entries

Showing all 1 items

PDB-5qty:
FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate

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