BioLiP

PDB

BioLiP

PDB CCD ID:

T6O

Number of entries in BioLiP:

Chemical formula:

C13 H17 N5 O8 S2

InChI:

InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/t5-,7-/m1/s1

InChIKey:

WZPBZJONDBGPKJ-IYSWYEEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1[CH](NC(=O)C(=NOC(C)(C)C(O)=O)c2csc(N)n2)C(=O)N1[S](O)(=O)=O
CACTVS 3.385	C[C@@H]1[C@@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc(N)n2)C(=O)N1[S](O)(=O)=O
OpenEye OEToolkits 2.0.7	CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(n2)N

Name:

aztreonam;
2-[[1-(2-azanyl-1,3-thiazol-4-yl)-2-[(2-methyl-4-oxidanylidene-1-sulfo-azetidin-3-yl)amino]-2-oxidanylidene-ethylidene]amino]oxy-2-methyl-propanoic 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).