SEQ2FUN

BioLiP

PDB CCD ID: A1A0V
Number of entries in BioLiP: 4
Chemical formula: C23 H29 N O3
InChI: InChI=1S/C23H29NO3/c1-27-22-11-6-16-13-18(5-4-17(16)14-22)23(26)19-3-2-12-24(15-19)20-7-9-21(25)10-8-20/h4-6,11,13-14,19-21,25H,2-3,7-10,12,15H2,1H3/t19-,20-,21+/m1/s1
InChIKey: GSSMSWNJYKSGQN-NJYVYQBISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc2cc(ccc2c1)C(=O)[C@@H]3CCCN(C3)C4CCC(CC4)O
CACTVS 3.385COc1ccc2cc(ccc2c1)C(=O)[CH]3CCCN(C3)[CH]4CC[CH](O)CC4
OpenEye OEToolkits 2.0.7COc1ccc2cc(ccc2c1)C(=O)C3CCCN(C3)C4CCC(CC4)O
ACDLabs 12.01COc1ccc2cc(ccc2c1)C(=O)C1CCCN(C1)C1CCC(O)CC1
CACTVS 3.385COc1ccc2cc(ccc2c1)C(=O)[C@@H]3CCCN(C3)[C@H]4CC[C@@H](O)CC4
Name:{(3R)-1-[(1s,4S)-4-hydroxycyclohexyl]piperidin-3-yl}(6-methoxynaphthalen-2-yl)methanone
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).