BioLiP

PDB

BioLiP

PDB CCD ID:

KRI

Number of entries in BioLiP:

Chemical formula:

C9 H17 N O6 S

InChI:

InChI=1S/C9H17NO6S/c10-5(9(15)16)1-2-17-4-7(13)8(14)6(12)3-11/h5,7-8,11,13-14H,1-4,10H2,(H,15,16)/t5-,7+,8-/m0/s1

InChIKey:

QFXXRJSDEMCBPH-ARDNSNSESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C(CSCC(C(C(=O)CO)O)O)C(C(=O)O)N
OpenEye OEToolkits 1.5.0	C(CSC[C@H]([C@H](C(=O)CO)O)O)[C@@H](C(=O)O)N
CACTVS 3.341	N[C@@H](CCSC[C@@H](O)[C@@H](O)C(=O)CO)C(O)=O
ACDLabs 10.04	O=C(C(O)C(O)CSCCC(N)C(=O)O)CO
CACTVS 3.341	N[CH](CCSC[CH](O)[CH](O)C(=O)CO)C(O)=O

Name:

(S)-2-AMINO-4-[(2S,3R)-2,3,5-TRIHYDROXY-4-OXO-PENTYL]MERCAPTO-BUTYRIC ACID

DrugBank:

DB04182

ZINC:

ZINC000012504198

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).