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BioLiP Library

PDB CCD ID: CSC
Number of entries in BioLiP: 25
Chemical formula: C16 H22 N3 O8 S
InChI: InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p+1/t9-,11-,14-/m1/s1
InChIKey: HOKIDJSKDBPKTQ-GLXFQSAKSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H]([NH3+])C(O)=O)C2=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)[NH3+])SC1)C(=O)O
OpenEye OEToolkits 1.5.0CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)[NH3+])SC1)C(=O)O
CACTVS 3.341CC(=O)OCC1=C(N2[CH](SC1)[CH](NC(=O)CCC[CH]([NH3+])C(O)=O)C2=O)C(O)=O
ACDLabs 10.04O=C2N1C(=C(CSC1C2NC(=O)CCCC(C(=O)O)[NH3+])COC(=O)C)C(=O)O
Name:4-(3-ACETOXYMETHYL-2-CARBOXY-8-OXO-5-THIA-1-AZA-BICYCLO[4.2.0]OCT-2-EN-7-YLCARBAMOYL)-1-CARBOXY-BUTYL-AMMONIUM;
CEPHALOSPORIN C
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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