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BioLiP

PDB CCD ID: BSM
Number of entries in BioLiP: 2
Chemical formula: C19 H18 Cl N3 O4
InChI: InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)
InChIKey: HUNAOTXNHVALTN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc3c(O)cc(O)c(c1c(c(nn1)C(=O)NCC)c2ccc(OC)cc2)c3
OpenEye OEToolkits 1.5.0CCNC(=O)c1c(c([nH]n1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC
CACTVS 3.341CCNC(=O)c1n[nH]c(c2cc(Cl)c(O)cc2O)c1c3ccc(OC)cc3
Name:5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE
ChEMBL: CHEMBL365617
DrugBank: DB07495
ZINC: ZINC000004617893
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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