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BioLiP

PDB CCD ID: 33A
Number of entries in BioLiP: 2
Chemical formula: C21 H17 Cl N4 O
InChI: InChI=1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)
InChIKey: PDJZASCRQRBYQS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNC(=O)c2cc(c[nH]2)c3c(c[nH]n3)c4cccc(c4)Cl
ACDLabs 10.04O=C(NCc1ccccc1)c4cc(c3nncc3c2cc(Cl)ccc2)cn4
CACTVS 3.341Clc1cccc(c1)c2c[nH]nc2c3c[nH]c(c3)C(=O)NCc4ccccc4
Name:N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE
ChEMBL: CHEMBL220320
DrugBank: DB07010
ZINC: ZINC000020149027
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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