BioLiP

PDB

BioLiP

PDB CCD ID:

CPY

Number of entries in BioLiP:

Chemical formula:

C15 H24 N2 O2

InChI:

InChI=1S/C15H24N2O2/c16-13(10-12-6-2-1-3-7-12)14(18)11-17-9-5-4-8-15(17)19/h4-5,8-9,12-14,18H,1-3,6-7,10-11,16H2/t13-,14-/m0/s1

InChIKey:

HPKPZSBYICLNNF-KBPBESRZSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[C@@H](CC1CCCCC1)[C@@H](O)CN2C=CC=CC2=O
CACTVS 3.341	N[CH](CC1CCCCC1)[CH](O)CN2C=CC=CC2=O
OpenEye OEToolkits 1.5.0	C1CCC(CC1)CC(C(CN2C=CC=CC2=O)O)N
OpenEye OEToolkits 1.5.0	C1CCC(CC1)C[C@@H]([C@H](CN2C=CC=CC2=O)O)N
ACDLabs 10.04	O=C1C=CC=CN1CC(O)C(N)CC2CCCCC2

Name:

1-(3-AMINO-4-CYCLOHEXYL-2-HYDROXYBUTYL)PYRIDIN-2(1H)-ONE

ZINC:

ZINC000002046881

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).