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BioLiP

PDB CCD ID: C3J
Number of entries in BioLiP: 2
Chemical formula: C24 H23 F2 N5 O
InChI: InChI=1S/C24H23F2N5O/c1-27-24(32)20-12-28-21-6-5-16(9-18(20)21)31-7-3-4-14-8-17(15-11-29-30(2)13-15)19(23(25)26)10-22(14)31/h5-6,8-13,23,28H,3-4,7H2,1-2H3,(H,27,32)
InChIKey: PQVUDEGEQFDCRY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1c[nH]c2ccc(cc12)N3CCCc4cc(c5cnn(C)c5)c(cc34)C(F)F
OpenEye OEToolkits 2.0.6CNC(=O)c1c[nH]c2c1cc(cc2)N3CCCc4c3cc(c(c4)c5cnn(c5)C)C(F)F
ACDLabs 12.01c2c1c(c(cn1)C(NC)=O)cc(c2)N5CCCc4c5cc(C(F)F)c(c3cnn(c3)C)c4
Name:5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide
ChEMBL: CHEMBL4065346
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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