SEQ2FUN

BioLiP

PDB CCD ID: A1BP3
Number of entries in BioLiP: 2
Chemical formula: C17 H23 N3 O4
InChI: InChI=1S/C17H23N3O4/c1-11(21)19-15(13-7-3-4-8-14(13)24-2)17(23)20-9-5-6-12(10-20)16(18)22/h3-4,7-8,12,15H,5-6,9-10H2,1-2H3,(H2,18,22)(H,19,21)/t12-,15-/m0/s1
InChIKey: KEZJHWCQWSCOQQ-WFASDCNBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccccc1[C@H](NC(C)=O)C(=O)N2CCC[C@@H](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0CC(=O)N[C@@H](c1ccccc1OC)C(=O)N2CCC[C@@H](C2)C(=O)N
OpenEye OEToolkits 3.1.0.0CC(=O)NC(c1ccccc1OC)C(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385COc1ccccc1[CH](NC(C)=O)C(=O)N2CCC[CH](C2)C(N)=O
ACDLabs 14.52O=C(C(NC(C)=O)c1ccccc1OC)N1CCCC(C1)C(N)=O
Name:(3S)-1-[(2S)-2-acetamido-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).