SEQ2FUN

BioLiP

PDB CCD ID: A1BR5
Number of entries in BioLiP: 1
Chemical formula: C20 H28 N2 O3
InChI: InChI=1S/C20H28N2O3/c21-19(23)17-11-6-12-22(13-17)20(24)18(16-9-2-1-3-10-16)25-14-15-7-4-5-8-15/h1-3,9-10,15,17-18H,4-8,11-14H2,(H2,21,23)/t17-,18+/m0/s1
InChIKey: FNAQVGAMQZPXGH-ZWKOTPCHSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C(C(OCC1CCCC1)c1ccccc1)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)[C@H](C(=O)N2CCC[C@@H](C2)C(=O)N)OCC3CCCC3
CACTVS 3.385NC(=O)[C@H]1CCCN(C1)C(=O)[C@H](OCC2CCCC2)c3ccccc3
CACTVS 3.385NC(=O)[CH]1CCCN(C1)C(=O)[CH](OCC2CCCC2)c3ccccc3
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C(C(=O)N2CCCC(C2)C(=O)N)OCC3CCCC3
Name:(3S)-1-[(2R)-2-(cyclopentylmethoxy)-2-phenylacetyl]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).