SEQ2FUN

BioLiP

PDB CCD ID: A1BTG
Number of entries in BioLiP: 2
Chemical formula: C16 H22 N2 O4
InChI: InChI=1S/C16H22N2O4/c1-21-13-8-4-3-7-12(13)14(22-2)16(20)18-9-5-6-11(10-18)15(17)19/h3-4,7-8,11,14H,5-6,9-10H2,1-2H3,(H2,17,19)/t11-,14-/m0/s1
InChIKey: SGKREISFYQPEPI-FZMZJTMJSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C(C(OC)c1ccccc1OC)N1CCCC(C1)C(N)=O
CACTVS 3.385CO[C@@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2ccccc2OC
OpenEye OEToolkits 3.1.0.0COc1ccccc1C(C(=O)N2CCCC(C2)C(=O)N)OC
OpenEye OEToolkits 3.1.0.0COc1ccccc1[C@H](C(=O)N2CCC[C@@H](C2)C(=O)N)OC
CACTVS 3.385CO[CH](C(=O)N1CCC[CH](C1)C(N)=O)c2ccccc2OC
Name:(3S)-1-[(2S)-2-methoxy-2-(2-methoxyphenyl)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).