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- ChemComp-QLD: 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: QLD
NameName: ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate

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Chemical information

Composition
Formula: C30H32ClN9O5 / Number of atoms: 77 / Formula weight: 634.085 / Formal charge: 0
Others

5qtx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QLD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QTX
History
Create componentNov 15, 2019
Initial releaseJan 29, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / ZINC / 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 12.01[C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)C(OCC)=O)c4cc(Cl)ccc4n5nnnc5
CACTVS 3.385CCOC(=O)[CH]1CCCC[CH](NC(=O)C=Cc2cc(Cl)ccc2n3cnnn3)c4[nH]cc(n4)c5ccc(NC(=O)OC)cc5N1
OpenEye OEToolkits 2.0.6CCOC(=O)C1CCCCC(c2[nH]cc(n2)-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)c4[nH]cc(n4)c5ccc(NC(=O)OC)cc5N1
OpenEye OEToolkits 2.0.6CCOC(=O)[C@H]1CCCC[C@@H](c2[nH]cc(n2)-c3ccc(cc3N1)NC(=O)OC)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl

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InChI

InChI 1.03InChI=1S/C30H32ClN9O5/c1-3-45-29(42)23-7-5-4-6-22(36-27(41)13-8-18-14-19(31)9-12-26(18)40-17-33-38-39-40)28-32-16-25(37-28)21-11-10-20(15-24(21)35-23)34-30(43)44-2/h8-17,22-23,35H,3-7H2,1-2H3,(H,32,37)(H,34,43)(H,36,41)/b13-8+/t22-,23+/m0/s1

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InChIKey

InChI 1.03BNKJNEZXZHRTHJ-GGRGIUQZSA-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)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-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)-8,16,18-triazatricyclo[13.2.1.0^{2,7}]octadeca-1(17),2,4,6,15(18)-pentaene-9-carboxylate

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PDB entries

Showing all 1 items

PDB-5qtx:
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)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate

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