BioLiP

PDB

BioLiP

PDB CCD ID:

55Y

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O3 S

InChI:

InChI=1S/C16H16N4O3S/c1-9(15-6-17-16(21)23-15)22-14-4-10(11-5-18-20(2)7-11)3-13-12(14)8-24-19-13/h3-5,7-9,15H,6H2,1-2H3,(H,17,21)/t9-,15-/m1/s1

InChIKey:

MKTGBKHCRFUALQ-RFAUZJTJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C[C@H]([C@H]1CNC(=O)O1)Oc2cc(cc3c2csn3)c4cnn(c4)C
OpenEye OEToolkits 1.9.2	CC(C1CNC(=O)O1)Oc2cc(cc3c2csn3)c4cnn(c4)C
CACTVS 3.385	C[CH](Oc1cc(cc2nscc12)c3cnn(C)c3)[CH]4CNC(=O)O4
CACTVS 3.385	C[C@@H](Oc1cc(cc2nscc12)c3cnn(C)c3)[C@H]4CNC(=O)O4
ACDLabs 12.01	n4(ncc(c3cc1nscc1c(OC(C2OC(NC2)=O)C)c3)c4)C

Name:

(5R)-5-[(1R)-1-{[6-(1-methyl-1H-pyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy}ethyl]-1,3-oxazolidin-2-one

ChEMBL:

CHEMBL3622209

ZINC:

ZINC000263620750

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).