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BioLiP

PDB CCD ID: CTJ
Number of entries in BioLiP: 8
Chemical formula: C22 H25 N6 O7 S2
InChI: InChI=1S/C22H24N6O7S2/c1-22(2,20(33)34)35-27-16(14-11-37-21(23)25-14)17(30)24-13(9-29)18-26-15(19(31)32)12(10-36-18)8-28-6-4-3-5-7-28/h3-7,9,11,13,18,26H,8,10H2,1-2H3,(H4-,23,24,25,30,31,32,33,34)/p+1/b27-16-/t13-,18-/m1/s1
InChIKey: BJJNSFSVDFPVPL-QNLDICNMSA-O
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)(ON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)c3csc(N)n3)C(O)=O
OpenEye OEToolkits 1.7.0CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O)C2NC(=C(CS2)C[n+]3ccccc3)C(=O)O
OpenEye OEToolkits 1.7.0CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(=O)O
CACTVS 3.370CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)c3csc(N)n3)C(O)=O
ACDLabs 12.01O=C(O)C(O\N=C(\c1nc(sc1)N)C(=O)NC(C=O)C2SCC(=C(N2)C(=O)O)C[n+]3ccccc3)(C)C
Name:1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium
ZINC: ZINC000103537446
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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