BioLiP

PDB

BioLiP

PDB CCD ID:

MSN

Number of entries in BioLiP:

Chemical formula:

C6 H13 N O3 S

InChI:

InChI=1S/C6H13NO3S/c1-11-6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5+,6+/m0/s1

InChIKey:

BLOFGONIVNXZME-YDMGZANHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CS[C@@H]1[C@H]([C@H]([C@H]([C@H]1O)O)O)N
CACTVS 3.341	CS[CH]1[CH](N)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0	CSC1C(C(C(C1O)O)O)N
ACDLabs 10.04	OC1C(O)C(N)C(SC)C1O
CACTVS 3.341	CS[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O

Name:

(1R,2R,3R,4S,5R)-4-AMINO-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL

ChEMBL:

CHEMBL9623

ZINC:

ZINC000006019793

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).