BioLiP

PDB

BioLiP

PDB CCD ID:

L9Z

Number of entries in BioLiP:

Chemical formula:

C8 H15 N O5

InChI:

InChI=1S/C8H15NO5/c9-3-8(14)2-4(7(12)13)1-5(10)6(8)11/h4-6,10-11,14H,1-3,9H2,(H,12,13)/t4-,5+,6-,8-/m0/s1

InChIKey:

YNLZKDMNCIPLRS-GCJQMDKQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC[C@@]1(O)C[C@H](C[C@@H](O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 2.0.7	C1C(CC(C(C1O)O)(CN)O)C(=O)O
OpenEye OEToolkits 2.0.7	C1[C@@H](C[C@@]([C@H]([C@@H]1O)O)(CN)O)C(=O)O
CACTVS 3.385	NC[C]1(O)C[CH](C[CH](O)[CH]1O)C(O)=O

Name:

(1~{S},3~{S},4~{S},5~{R})-3-(aminomethyl)-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid

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).