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- ChemComp-BUY: 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: BUY
NameName: 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid

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Chemical information

Composition
Formula: C27H21ClN6O4 / Number of atoms: 59 / Formula weight: 528.946 / Formal charge: 0
Others

5qcl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BUY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QCL
History
Create componentAug 25, 2017
Initial releaseNov 8, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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

CACTVS 3.385OC(=O)c1ccc(NC(=O)[CH]2N(CCc3ccccc23)C(=O)C=Cc4cc(Cl)ccc4n5cnnn5)cc1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CCN(C2C(=O)Nc3ccc(cc3)C(=O)O)C(=O)C=Cc4cc(ccc4n5cnnn5)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)\C=C\c4cc(Cl)ccc4n5cnnn5)cc1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CCN([C@@H]2C(=O)Nc3ccc(cc3)C(=O)O)C(=O)/C=C/c4cc(ccc4n5cnnn5)Cl

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InChI

InChI 1.03InChI=1S/C27H21ClN6O4/c28-20-8-11-23(34-16-29-31-32-34)19(15-20)7-12-24(35)33-14-13-17-3-1-2-4-22(17)25(33)26(36)30-21-9-5-18(6-10-21)27(37)38/h1-12,15-16,25H,13-14H2,(H,30,36)(H,37,38)/b12-7+/t25-/m0/s1

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InChIKey

InChI 1.03XLVCNINDJUKQNE-FRHHVXPKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid

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PDB entries

Showing all 1 items

PDB-5qcl:
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid

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