BioLiP

PDB

BioLiP

PDB CCD ID:

6B7

Number of entries in BioLiP:

Chemical formula:

C15 H23 N O6 S

InChI:

InChI=1S/C15H23NO6S/c1-4-5-22-11(19)7-23-14-8(2)12(10(6-17)9(3)18)16-13(14)15(20)21/h6,8-10,13-14,18H,4-5,7H2,1-3H3,(H,20,21)/t8-,9-,10-,13+,14-/m1/s1

InChIKey:

ZOZKWSICEOZYLE-FDACTJFASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCOC(=O)CS[C@@H]1[C@H](C)C(=N[C@@H]1C(O)=O)[C@H](C=O)[C@@H](C)O
OpenEye OEToolkits 2.0.5	CCCOC(=O)CSC1C(C(=NC1C(=O)O)C(C=O)C(C)O)C
OpenEye OEToolkits 2.0.5	CCCOC(=O)CS[C@@H]1[C@@H](C(=N[C@@H]1C(=O)O)[C@H](C=O)[C@@H](C)O)C
CACTVS 3.385	CCCOC(=O)CS[CH]1[CH](C)C(=N[CH]1C(O)=O)[CH](C=O)[CH](C)O

Name:

(2~{R},3~{R},4~{R})-4-methyl-3-(2-oxidanylidene-2-propoxy-ethyl)sulfanyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid

ZINC:

ZINC000584905005

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).