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BioLiP

PDB CCD ID: VRV
Number of entries in BioLiP: 1
Chemical formula: C18 H11 Br N2 O2
InChI: InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23)
InChIKey: SVSYJTYGPLVUOZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2=C(C(=O)NC(=C2)c3cc(ccc3O)Br)C#N
CACTVS 3.341Oc1ccc(Br)cc1C2=CC(=C(C#N)C(=O)N2)c3ccccc3
ACDLabs 10.04N#CC2=C(C=C(c1cc(Br)ccc1O)NC2=O)c3ccccc3
Name:6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE
ChEMBL: CHEMBL391586
DrugBank: DB08705
ZINC: ZINC000001017885
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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