BioLiP

PDB

BioLiP

PDB CCD ID:

XAO

Number of entries in BioLiP:

Chemical formula:

C14 H29 N O2

InChI:

InChI=1S/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/t12-,13-,14+/m0/s1

InChIKey:

KGYZGGUJJIVOQX-MELADBBJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)CC(C(C(CC1CCCCC1)N)O)O
CACTVS 3.341	CC(C)C[CH](O)[CH](O)[CH](N)CC1CCCCC1
CACTVS 3.341	CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1
ACDLabs 10.04	OC(CC(C)C)C(O)C(N)CC1CCCCC1
OpenEye OEToolkits 1.5.0	CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)N)O)O

Name:

CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE

ChEMBL:

CHEMBL35107

DrugBank:

DB08740

ZINC:

ZINC000013532084

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).