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- ChemComp-QW0: (~{E})-~{N}-[[5-(3-azanyl-1~{H}-indazol-6-yl)-4-chloranyl-1~{H}-i... -

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Basic information

EntryDatabase: PDB chemical components / ID: QW0
NameName: (~{E})-~{N}-[[5-(3-azanyl-1~{H}-indazol-6-yl)-4-chloranyl-1~{H}-imidazol-2-yl]methyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide

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Chemical information

Composition
Formula: C21H16Cl2N10O / Number of atoms: 50 / Formula weight: 495.324 / Formal charge: 0
Others

8bo6

Type: non-polymer / PDB classification: HETAIN / Three letter code: QW0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BO6
History
Create componentNov 15, 2022
Initial releaseSep 13, 2023
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

CACTVS 3.385Nc1n[nH]c2cc(ccc12)c3[nH]c(CNC(=O)C=Cc4cc(Cl)ccc4n5cnnn5)nc3Cl
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1c3c(nc([nH]3)CNC(=O)C=Cc4cc(ccc4n5cnnn5)Cl)Cl)[nH]nc2N

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SMILES CANONICAL

CACTVS 3.385Nc1n[nH]c2cc(ccc12)c3[nH]c(CNC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5)nc3Cl
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1c3c(nc([nH]3)CNC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl)Cl)[nH]nc2N

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InChI

InChI 1.06InChI=1S/C21H16Cl2N10O/c22-13-3-5-16(33-10-26-31-32-33)11(7-13)2-6-18(34)25-9-17-27-19(20(23)28-17)12-1-4-14-15(8-12)29-30-21(14)24/h1-8,10H,9H2,(H,25,34)(H,27,28)(H3,24,29,30)/b6-2+

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InChIKey

InChI 1.06JWIWXNMAPDVMPI-QHHAFSJGSA-N

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PDB entries

Showing all 1 items

PDB-8bo6:
COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 2

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