SEQ2FUN

BioLiP

PDB CCD ID: A1EB0
Number of entries in BioLiP: 1
Chemical formula: C25 H26 F2 N6 O3
InChI: InChI=1S/C25H26F2N6O3/c1-29-23(34)14-4-2-13(3-5-14)17-10-11-18(26)20(21(17)27)24(35)32-19-12-30-33-22(19)25(36)31-16-8-6-15(28)7-9-16/h2-5,10-12,15-16H,6-9,28H2,1H3,(H,29,34)(H,30,33)(H,31,36)(H,32,35)/t15-,16+
InChIKey: JNTLASUPDXDTTD-IYBDPMFKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1ccc(cc1)c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)N[C@@H]4CC[C@H](N)CC4)c2F
OpenEye OEToolkits 2.0.7CNC(=O)c1ccc(cc1)c2ccc(c(c2F)C(=O)Nc3c[nH]nc3C(=O)NC4CCC(CC4)N)F
CACTVS 3.385CNC(=O)c1ccc(cc1)c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)N[CH]4CC[CH](N)CC4)c2F
Name:~{N}-(4-azanylcyclohexyl)-4-[[2,6-bis(fluoranyl)-3-[4-(methylcarbamoyl)phenyl]phenyl]carbonylamino]-1~{H}-pyrazole-3-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).