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BioLiP

PDB CCD ID: VI7
Number of entries in BioLiP: 2
Chemical formula: C15 H12 Cl N3 O
InChI: InChI=1S/C15H12ClN3O/c16-11-3-7-13(8-4-11)20-12-5-1-10(2-6-12)14-9-15(17)19-18-14/h1-9H,(H3,17,18,19)
InChIKey: VORZJDMLVXLYIT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1cc([nH]n1)c2ccc(Oc3ccc(Cl)cc3)cc2
ACDLabs 12.01Nc1cc([NH]n1)c1ccc(Oc2ccc(Cl)cc2)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1c2cc(n[nH]2)N)Oc3ccc(cc3)Cl
Name:5-[4-(4-chlorophenoxy)phenyl]-1H-pyrazol-3-amine
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)(download the PDF file).
  • 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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