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BioLiP

PDB CCD ID: XD2
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N6 O5 S2
InChI: InChI=1S/C18H20N6O5S2/c1-24-18(21-22-23-24)31-9-11-8-30-16(20-13(11)17(28)29)12(7-25)19-15(27)14(26)10-5-3-2-4-6-10/h2-7,12,14,16,20,26H,8-9H2,1H3,(H,19,27)(H,28,29)/t12-,14-,16-/m1/s1
InChIKey: CTWPBVTUYYLUGC-XNRPHZJLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cn1nnnc1SCC2=C(N[C@H](SC2)[C@H](NC(=O)[C@H](O)c3ccccc3)C=O)C(O)=O
OpenEye OEToolkits 1.7.6Cn1c(nnn1)SCC2=C(NC(SC2)C(C=O)NC(=O)C(c3ccccc3)O)C(=O)O
ACDLabs 12.01O=CC(NC(=O)C(O)c1ccccc1)C2SCC(=C(N2)C(=O)O)CSc3nnnn3C
CACTVS 3.370Cn1nnnc1SCC2=C(N[CH](SC2)[CH](NC(=O)[CH](O)c3ccccc3)C=O)C(O)=O
OpenEye OEToolkits 1.7.6Cn1c(nnn1)SCC2=C(N[C@H](SC2)[C@@H](C=O)NC(=O)[C@@H](c3ccccc3)O)C(=O)O
Name:(2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
Cefamandole, bound form
ZINC: ZINC000103561128
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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