BioLiP

PDB

BioLiP

PDB CCD ID:

LRN

Number of entries in BioLiP:

Chemical formula:

C20 H36 N2 O2

InChI:

InChI=1S/C20H36N2O2/c1-16(23)21-13-5-8-19(15-21)22(14-17-6-3-2-4-7-17)18-9-11-20(24)12-10-18/h17-20,24H,2-15H2,1H3/t18-,19-,20-/m1/s1

InChIKey:

BWGFBDXTNPNCAD-VAMGGRTRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1CCCC(C1)N(CC2CCCCC2)C3CCC(CC3)O
CACTVS 3.385	CC(=O)N1CCC[C@H](C1)N(CC2CCCCC2)[C@H]3CC[C@H](O)CC3
CACTVS 3.385	CC(=O)N1CCC[CH](C1)N(CC2CCCCC2)[CH]3CC[CH](O)CC3
ACDLabs 12.01	O=C(C)N1CCCC(C1)N(CC1CCCCC1)C1CCC(O)CC1
OpenEye OEToolkits 2.0.7	CC(=O)N1CCC[C@H](C1)N(CC2CCCCC2)C3CCC(CC3)O

Name:

1-[(3R)-3-{(cyclohexylmethyl)[(1r,4R)-4-hydroxycyclohexyl]amino}piperidin-1-yl]ethan-1-one

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).