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BioLiP

PDB CCD ID: NZV
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N8 O8 S3
InChI: InChI=1S/C18H20N8O8S3/c1-26-18(23-12(28)13(29)24-26)37-4-6-3-35-14(22-8(6)15(30)31)10(16(32)33)21-11(27)9(25-34-2)7-5-36-17(19)20-7/h5,10,14,22H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,24,29)(H,30,31)(H,32,33)/b25-9-/t10-,14+/m0/s1
InChIKey: DQDUICUGMZVNPK-KQSJCSLWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CON=C(C(=O)N[CH]([CH]1NC(=C(CS1)CSC2=NC(=O)C(=O)NN2C)C(O)=O)C(O)=O)c3csc(N)n3
CACTVS 3.385CO\N=C(/C(=O)N[C@@H]([C@@H]1NC(=C(CS1)CSC2=NC(=O)C(=O)NN2C)C(O)=O)C(O)=O)c3csc(N)n3
ACDLabs 12.01O=C(/C(c1csc(N)n1)=N\OC)NC(C(O)=O)C2SCC(=C(N2)C(O)=O)CSC=3N(NC(C(N=3)=O)=O)C
OpenEye OEToolkits 2.0.7CN1C(=NC(=O)C(=O)N1)SCC2=C(N[C@H](SC2)[C@@H](C(=O)O)NC(=O)/C(=N\OC)/c3csc(n3)N)C(=O)O
OpenEye OEToolkits 2.0.7CN1C(=NC(=O)C(=O)N1)SCC2=C(NC(SC2)C(C(=O)O)NC(=O)C(=NOC)c3csc(n3)N)C(=O)O
Name:ceftriaxone, bound form
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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