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BioLiP

PDB CCD ID: 0C7
Number of entries in BioLiP: 2
Chemical formula: C17 H13 Cl N8
InChI: InChI=1S/C17H13ClN8/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16-23-25-26-24-16/h1-10H,(H2,19,20,21,22)(H,23,24,25,26)
InChIKey: GADYBZMYJCZJLX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)c4[nH]nnn4)Cl
CACTVS 3.370Clc1ccccc1Nc2ccnc(Nc3ccc(cc3)c4[nH]nnn4)n2
ACDLabs 12.01Clc1ccccc1Nc2nc(ncc2)Nc4ccc(c3nnnn3)cc4
Name:N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
ChEMBL: CHEMBL2170416
ZINC: ZINC000089469999
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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