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- ChemComp-QVO: 2-[4-(3-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolo[3,4-b]pyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: QVO
NameName: 2-[4-(3-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-1-yl]-~{N}-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]ethanamide

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Chemical information

Composition
Formula: C22H14ClN7O3 / Number of atoms: 47 / Formula weight: 459.845 / Formal charge: 0
Others

8bo5

Type: non-polymer / PDB classification: HETAIN / Three letter code: QVO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BO5
History
Create componentNov 15, 2022
Initial releaseSep 13, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Clc1cccc(c1)C2=CC(=O)N(CC(=O)Nc3ccc(cc3)c4[nH]nnn4)C5=C2C(=O)N=C5
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)Cl)C2=CC(=O)N(C3=C2C(=O)N=C3)CC(=O)Nc4ccc(cc4)c5[nH]nnn5

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(c1)C2=CC(=O)N(CC(=O)Nc3ccc(cc3)c4[nH]nnn4)C5=C2C(=O)N=C5
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)Cl)C2=CC(=O)N(C3=C2C(=O)N=C3)CC(=O)Nc4ccc(cc4)c5[nH]nnn5

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InChI

InChI 1.06InChI=1S/C22H14ClN7O3/c23-14-3-1-2-13(8-14)16-9-19(32)30(17-10-24-22(33)20(16)17)11-18(31)25-15-6-4-12(5-7-15)21-26-28-29-27-21/h1-10H,11H2,(H,25,31)(H,26,27,28,29)

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InChIKey

InChI 1.06CVJXJRQOGUBNPR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bo5:
COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 3

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