SEQ2FUN

BioLiP

PDB CCD ID: A1AAR
Number of entries in BioLiP: 1
Chemical formula: C20 H24 N4 O3
InChI: InChI=1S/C20H24N4O3/c1-12-3-8-17(14-4-6-16(25)7-5-14)24(11-12)20(27)19(26)23-15-9-13(2)18(21)22-10-15/h4-7,9-10,12,17,25H,3,8,11H2,1-2H3,(H2,21,22)(H,23,26)/t12-,17+/m0/s1
InChIKey: HMVOCICCTIDOOG-YVEFUNNKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc(O)cc3
ACDLabs 12.01CC1CCC(c2ccc(O)cc2)N(C1)C(=O)C(=O)Nc1cc(C)c(N)nc1
CACTVS 3.385C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc(O)cc3
OpenEye OEToolkits 2.0.7Cc1cc(cnc1N)NC(=O)C(=O)N2C[C@H](CC[C@@H]2c3ccc(cc3)O)C
OpenEye OEToolkits 2.0.7Cc1cc(cnc1N)NC(=O)C(=O)N2CC(CCC2c3ccc(cc3)O)C
Name:N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(4-hydroxyphenyl)-5-methylpiperidin-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).