BioLiP

PDB

BioLiP

PDB CCD ID:

24K

Number of entries in BioLiP:

Chemical formula:

C19 H27 N5 O

InChI:

InChI=1S/C19H27N5O/c1-2-3-11-21-19-22-13-16(17-6-4-5-12-20-17)18(24-19)23-14-7-9-15(25)10-8-14/h4-6,12-15,25H,2-3,7-11H2,1H3,(H2,21,22,23,24)/t14-,15-

InChIKey:

DMDQOCLVSGUEJT-SHTZXODSSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1c(c(cnc1NCCCC)c2ncccc2)NC3CCC(O)CC3
OpenEye OEToolkits 1.7.6	CCCCNc1ncc(c(n1)NC2CCC(CC2)O)c3ccccn3
CACTVS 3.385	CCCCNc1ncc(c(N[CH]2CC[CH](O)CC2)n1)c3ccccn3
CACTVS 3.385	CCCCNc1ncc(c(N[C@@H]2CC[C@@H](O)CC2)n1)c3ccccn3

Name:

trans-4-{[2-(butylamino)-5-(pyridin-2-yl)pyrimidin-4-yl]amino}cyclohexanol

ChEMBL:

CHEMBL3092785

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).