SEQ2FUN

BioLiP

PDB CCD ID: A1BTB
Number of entries in BioLiP: 1
Chemical formula: C21 H30 N4 O3
InChI: InChI=1S/C21H30N4O3/c1-16-7-5-9-18(13-16)25(15-19(26)23-10-3-2-4-11-23)21(28)24-12-6-8-17(14-24)20(22)27/h5,7,9,13,17H,2-4,6,8,10-12,14-15H2,1H3,(H2,22,27)/t17-/m0/s1
InChIKey: WURIVKYKRXTGMF-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc(c1)N(CC(=O)N2CCCCC2)C(=O)N3CCC[C@@H](C3)C(N)=O
OpenEye OEToolkits 3.1.0.0Cc1cccc(c1)N(CC(=O)N2CCCCC2)C(=O)N3CCCC(C3)C(=O)N
ACDLabs 14.52O=C(N(CC(=O)N1CCCCC1)c1cc(C)ccc1)N1CCCC(C1)C(N)=O
CACTVS 3.385Cc1cccc(c1)N(CC(=O)N2CCCCC2)C(=O)N3CCC[CH](C3)C(N)=O
OpenEye OEToolkits 3.1.0.0Cc1cccc(c1)N(CC(=O)N2CCCCC2)C(=O)N3CCC[C@@H](C3)C(=O)N
Name:(3S)-N~1~-(3-methylphenyl)-N~1~-[2-oxo-2-(piperidin-1-yl)ethyl]piperidine-1,3-dicarboxamide
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).