SEQ2FUN

BioLiP

PDB CCD ID: YEQ
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N3 O
InChI: InChI=1S/C17H21N3O/c1-13(17-18-9-3-10-19-17)20-11-2-4-15(12-20)14-5-7-16(21)8-6-14/h3,5-10,13,15,21H,2,4,11-12H2,1H3/t13-,15+/m1/s1
InChIKey: JDCMEPNJYDYSCB-HIFRSBDPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1ncccn1)N2CCCC(C2)c3ccc(cc3)O
CACTVS 3.385C[CH](N1CCC[CH](C1)c2ccc(O)cc2)c3ncccn3
CACTVS 3.385C[C@@H](N1CCC[C@@H](C1)c2ccc(O)cc2)c3ncccn3
OpenEye OEToolkits 2.0.7C[C@H](c1ncccn1)N2CCC[C@@H](C2)c3ccc(cc3)O
ACDLabs 12.01CC(c1ncccn1)N1CCCC(C1)c1ccc(O)cc1
Name:4-{(3R)-1-[(1R)-1-(pyrimidin-2-yl)ethyl]piperidin-3-yl}phenol
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).