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BioLiP

PDB CCD ID: CDS
Number of entries in BioLiP: 2
Chemical formula: C19 H20 N6 O5 S3
InChI: InChI=1S/C19H20N6O5S3/c1-9-13(33-8-21-9)4-3-10-6-31-17(24-14(10)18(28)29)11(5-26)22-16(27)15(25-30-2)12-7-32-19(20)23-12/h3-5,7-8,11,17,24H,6H2,1-2H3,(H2,20,23)(H,22,27)(H,28,29)/b4-3-,25-15-/t11-,17-/m1/s1
InChIKey: XCLKPDQELZKNLK-KRRFQGJCSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=CC(NC(=O)/C(=N\OC)c1nc(sc1)N)C2SCC(=C(N2)C(=O)O)/C=C\c3scnc3C
OpenEye OEToolkits 1.5.0Cc1c(scn1)C=CC2=C(NC(SC2)C(C=O)NC(=O)C(=NOC)c3csc(n3)N)C(=O)O
CACTVS 3.341CON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1)C=Cc2scnc2C)C(O)=O)c3csc(N)n3
OpenEye OEToolkits 1.5.0Cc1c(scn1)\C=C/C2=C(N[C@H](SC2)[C@@H](C=O)NC(=O)/C(=N\OC)/c3csc(n3)N)C(=O)O
CACTVS 3.341CO\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)\C=C/c2scnc2C)C(O)=O)c3csc(N)n3
Name:(2R)-2-[(1R)-1-{[(2Z)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO)ACETYL]AMINO}-2-OXOETHYL]-5-[(Z)-2-(4-METHYL-1,3-THIAZOL-5-YL)VINYL]-3,6-DIHYDRO-2H-1,3-THIAZINE-4-CARBOXYLIC ACID
ZINC: ZINC000064480331
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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