BioLiP

PDB

BioLiP

PDB CCD ID:

A1EOR

Number of entries in BioLiP:

Chemical formula:

C16 H21 N3 O6 S

InChI:

InChI=1S/C16H21N3O6S/c1-16(2)11(15(24)25)19-13(26-16)10(14(22)23)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,13,19-20H,17H2,1-2H3,(H,18,21)(H,22,23)(H,24,25)/t9-,10+,11+,13-/m1/s1

InChIKey:

LHHKJQFIKHAUIA-MPPDQPJWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccc(O)cc2)C(O)=O
OpenEye OEToolkits 2.0.7	CC1(C(NC(S1)C(C(=O)O)NC(=O)C(c2ccc(cc2)O)N)C(=O)O)C
OpenEye OEToolkits 2.0.7	CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H](c2ccc(cc2)O)N)C(=O)O)C
CACTVS 3.385	CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccc(O)cc2)C(O)=O

Name:

(2~{R},4~{S})-2-[(1~{R})-1-[[(2~{R})-2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
Amoxicilloic 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).