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BioLiP

PDB CCD ID: 3H6
Number of entries in BioLiP: 1
Chemical formula: C17 H12 F N5 O
InChI: InChI=1S/C17H12FN5O/c18-11-7-5-10(6-8-11)15-12(9-19-23-15)16(24)22-17-20-13-3-1-2-4-14(13)21-17/h1-9H,(H,19,23)(H2,20,21,22,24)
InChIKey: NATFUWRFXYXTFK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc4ccc(c1nncc1C(=O)Nc3nc2ccccc2n3)cc4
OpenEye OEToolkits 1.9.2c1ccc2c(c1)[nH]c(n2)NC(=O)c3c[nH]nc3c4ccc(cc4)F
CACTVS 3.385Fc1ccc(cc1)c2n[nH]cc2C(=O)Nc3[nH]c4ccccc4n3
Name:N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
ZINC: ZINC000012532121
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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