SEQ2FUN

BioLiP

PDB CCD ID: A1BO4
Number of entries in BioLiP: 1
Chemical formula: C16 H22 N2 O3
InChI: InChI=1S/C16H22N2O3/c1-11-6-3-4-8-13(11)14(21-2)16(20)18-9-5-7-12(10-18)15(17)19/h3-4,6,8,12,14H,5,7,9-10H2,1-2H3,(H2,17,19)/t12-,14+/m0/s1
InChIKey: CNYNLJPJLJQEQZ-GXTWGEPZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[CH](C(=O)N1CCC[CH](C1)C(N)=O)c2ccccc2C
OpenEye OEToolkits 3.1.0.0Cc1ccccc1C(C(=O)N2CCCC(C2)C(=O)N)OC
CACTVS 3.385CO[C@@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2ccccc2C
OpenEye OEToolkits 3.1.0.0Cc1ccccc1[C@H](C(=O)N2CCC[C@@H](C2)C(=O)N)OC
ACDLabs 14.52O=C(C(OC)c1ccccc1C)N1CCCC(C1)C(N)=O
Name:(3S)-1-[(2R)-2-methoxy-2-(2-methylphenyl)acetyl]piperidine-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).