BioLiP

PDB

BioLiP

PDB CCD ID:

59I

Number of entries in BioLiP:

Chemical formula:

C15 H23 N O6 S

InChI:

InChI=1S/C15H23NO6S/c1-7(2)22-11(19)6-23-14-8(3)12(10(5-17)9(4)18)16-13(14)15(20)21/h5,7-10,12,16,18H,6H2,1-4H3,(H,20,21)/t8-,9?,10?,12+/m1/s1

InChIKey:

BCFABNCZHGBALS-QARRAHMOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1C(NC(=C1SCC(=O)OC(C)C)C(=O)O)C(C=O)C(C)O
CACTVS 3.385	CC(C)OC(=O)CSC1=C(N[CH]([CH]1C)[CH](C=O)C(C)O)C(O)=O
OpenEye OEToolkits 2.0.7	C[C@@H]1[C@H](NC(=C1SCC(=O)OC(C)C)C(=O)O)[C@@H](C=O)C(C)O
CACTVS 3.385	CC(C)OC(=O)CSC1=C(N[C@@H]([C@H]1C)[C@@H](C=O)C(C)O)C(O)=O

Name:

(2R,3R)-3-methyl-4-(2-oxidanylidene-2-propan-2-yloxy-ethyl)sulfanyl-2-[(2R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1H-pyrrole-5-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).