SEQ2FUN

BioLiP

PDB CCD ID: A1BV3
Number of entries in BioLiP: 2
Chemical formula: C23 H28 F N5 O3
InChI: InChI=1S/C23H28FN5O3/c1-13(2)22(31)28-12-19(16-5-7-17(24)8-6-16)29(11-15(28)4)23(32)21(30)27-18-9-14(3)20(25)26-10-18/h5-10,13,15,19H,11-12H2,1-4H3,(H2,25,26)(H,27,30)/t15-,19-/m1/s1
InChIKey: ILSGAYFBQMGHPJ-DNVCBOLYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cc(cnc1N)NC(=O)C(=O)N2CC(N(CC2c3ccc(cc3)F)C(=O)C(C)C)C
CACTVS 3.385CC(C)C(=O)N1C[C@@H](N(C[C@H]1C)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc(F)cc3
ACDLabs 14.52O=C(C(C)C)N1CC(c2ccc(F)cc2)N(CC1C)C(=O)C(=O)Nc1cc(C)c(N)nc1
CACTVS 3.385CC(C)C(=O)N1C[CH](N(C[CH]1C)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc(F)cc3
OpenEye OEToolkits 3.1.0.0Cc1cc(cnc1N)NC(=O)C(=O)N2C[C@H](N(C[C@@H]2c3ccc(cc3)F)C(=O)C(C)C)C
Name:N-(6-amino-5-methylpyridin-3-yl)-2-[(2S,5R)-2-(4-fluorophenyl)-5-methyl-4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetamide
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).