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BioLiP

PDB CCD ID: AXL
Number of entries in BioLiP: 9
Chemical formula: C16 H21 N3 O5 S
InChI: InChI=1S/C16H21N3O5S/c1-16(2)12(15(23)24)19-14(25-16)10(7-20)18-13(22)11(17)8-3-5-9(21)6-4-8/h3-7,10-12,14,19,21H,17H2,1-2H3,(H,18,22)(H,23,24)/t10-,11-,12+,14-/m1/s1
InChIKey: SMLJDSWXGVMNTH-NRWUCQMLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccc(cc2)O)N)C(=O)O)C
CACTVS 3.370CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccc(O)cc2)C=O
ACDLabs 12.01O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccc(O)cc2)N
OpenEye OEToolkits 1.7.6CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccc(cc2)O)N)C(=O)O)C
CACTVS 3.370CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccc(O)cc2)C=O
Name:2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID;
AMOXICILLIN, bound form
DrugBank: DB03658
ZINC: ZINC000033821208
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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