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BioLiP

PDB CCD ID: 4BH
Number of entries in BioLiP: 1
Chemical formula: C13 H15 Cl N4 O2
InChI: InChI=1S/C13H15ClN4O2/c14-9-5-8(11(19)6-12(9)20)13-10(7-16-17-13)18-3-1-15-2-4-18/h5-7,15,19-20H,1-4H2,(H,16,17)
InChIKey: RFPHEBUOQYYPDO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c(cc(c1Cl)O)O)c2c(cn[nH]2)N3CCNCC3
CACTVS 3.341Oc1cc(O)c(cc1Cl)c2[nH]ncc2N3CCNCC3
ACDLabs 10.04Clc1cc(c(O)cc1O)c2c(cnn2)N3CCNCC3
Name:4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL
ChEMBL: CHEMBL380888
DrugBank: DB07100
ZINC: ZINC000003820735
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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