SEQ2FUN

BioLiP

PDB CCD ID: A1BRO
Number of entries in BioLiP: 1
Chemical formula: C15 H21 N3 O3
InChI: InChI=1S/C15H21N3O3/c1-21-12-7-3-2-6-11(12)13(16)15(20)18-8-4-5-10(9-18)14(17)19/h2-3,6-7,10,13H,4-5,8-9,16H2,1H3,(H2,17,19)/t10-,13?/m0/s1
InChIKey: CCGPYMIAYPDEFF-NKUHCKNESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1ccccc1C(C(=O)N2CCCC(C2)C(=O)N)N
ACDLabs 14.52O=C(C(N)c1ccccc1OC)N1CCCC(C1)C(N)=O
CACTVS 3.385COc1ccccc1[CH](N)C(=O)N2CCC[CH](C2)C(N)=O
CACTVS 3.385COc1ccccc1[C@H](N)C(=O)N2CCC[C@@H](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0COc1ccccc1[C@@H](C(=O)N2CCC[C@@H](C2)C(=O)N)N
Name:(3S)-1-[(2R)-2-amino-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).