BioLiP

PDB

BioLiP

PDB CCD ID:

6B8

Number of entries in BioLiP:

Chemical formula:

C11 H17 N O4 S

InChI:

InChI=1S/C11H17NO4S/c1-5-8(7(4-13)6(2)14)12-9(11(15)16)10(5)17-3/h4-8,10,14H,1-3H3,(H,15,16)/t5-,6-,7-,8-,10-/m1/s1

InChIKey:

ASUOZXIKIDLJND-VRRGKTLJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC
CACTVS 3.385	CS[C@@H]1[C@H](C)[C@@H](N=C1C(O)=O)[C@H](C=O)[C@@H](C)O
OpenEye OEToolkits 2.0.4	C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)SC
CACTVS 3.385	CS[CH]1[CH](C)[CH](N=C1C(O)=O)[CH](C=O)[CH](C)O
ACDLabs 12.01	OC(C=1C(C(C(C(C(O)C)C=O)N=1)C)SC)=O

Name:

(2S,3R,4R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-(methylsulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid

ZINC:

ZINC000584904667

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).