BioLiP

PDB

BioLiP

PDB CCD ID:

A1JLX

Number of entries in BioLiP:

Chemical formula:

C19 H19 N3 O5 S

InChI:

InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17+/m0/s1

InChIKey:

UWYHMGVUTGAWSP-JJRVBVJISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(no1)c2ccccc2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
CACTVS 3.385	Cc1onc(c2ccccc2)c1C(=O)N[C@@H]3[C@H]4SC(C)(C)[C@H](N4C3=O)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1c(c(no1)c2ccccc2)C(=O)N[C@@H]3[C@@H]4N(C3=O)[C@@H](C(S4)(C)C)C(=O)O
CACTVS 3.385	Cc1onc(c2ccccc2)c1C(=O)N[CH]3[CH]4SC(C)(C)[CH](N4C3=O)C(O)=O

Name:

(2~{R},5~{R},6~{S})-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-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).