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BioLiP

PDB CCD ID: PCN
Number of entries in BioLiP: 1
Chemical formula: C14 H19 N5 O5 S2
InChI: InChI=1S/C14H19N5O5S2/c1-14(2)9(12(22)23)18-11(26-14)6(4-20)16-10(21)8(19-24-3)7-5-25-13(15)17-7/h4-6,9,11,18H,1-3H3,(H2,15,17)(H,16,21)(H,22,23)/b19-8-/t6-,9+,11-/m1/s1
InChIKey: YVNKGXXVZIQNIV-RKMXGKDGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CON=C(C(=O)N[CH](C=O)[CH]1N[CH](C(O)=O)C(C)(C)S1)c2csc(N)n2
ACDLabs 10.04O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)/C(=N\OC)c2nc(sc2)N
CACTVS 3.341CO\N=C(/C(=O)N[C@H](C=O)[C@@H]1N[C@@H](C(O)=O)C(C)(C)S1)c2csc(N)n2
OpenEye OEToolkits 1.5.0CC1(C(NC(S1)C(C=O)NC(=O)C(=NOC)c2csc(n2)N)C(=O)O)C
OpenEye OEToolkits 1.5.0CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)/C(=N\OC)/c2csc(n2)N)C(=O)O)C
Name:2-{1-[2-(2-AMINO-THIAZOL-4-YL)-2-METHOXYIMINO-ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
DrugBank: DB03437
ZINC: ZINC000033396878
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)(download the PDF file).
  • 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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