BioLiP

PDB

BioLiP

PDB CCD ID:

C1K

Number of entries in BioLiP:

Chemical formula:

C12 H23 N O4

InChI:

InChI=1S/C12H23NO4/c14-6-8-9(11(16)12(17)10(8)15)13-7-4-2-1-3-5-7/h7-17H,1-6H2/t8-,9+,10+,11-,12-/m0/s1

InChIKey:

ODXSPHZWZNYGJU-KNZXXDILSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C1CCC(CC1)NC2C(C(C(C2O)O)O)CO
OpenEye OEToolkits 1.9.2	C1CCC(CC1)N[C@@H]2[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO
ACDLabs 12.01	OC2C(NC1CCCCC1)C(C(O)C2O)CO
CACTVS 3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NC2CCCCC2
CACTVS 3.385	OC[CH]1[CH](O)[CH](O)[CH](O)[CH]1NC2CCCCC2

Name:

(1R,2S,3S,4R,5R)-4-(cyclohexylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol

ZINC:

ZINC000098208714

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).