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BioLiP

PDB CCD ID: QVO
Number of entries in BioLiP: 1
Chemical formula: C22 H14 Cl N7 O3
InChI: InChI=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)
InChIKey: CVJXJRQOGUBNPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
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
CACTVS 3.385Clc1cccc(c1)C2=CC(=O)N(CC(=O)Nc3ccc(cc3)c4[nH]nnn4)C5=C2C(=O)N=C5
Name: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
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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