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BioLiP

PDB CCD ID: CEN
Number of entries in BioLiP: 2
Chemical formula: C15 H18 N2 O8 S
InChI: InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/t11-,14-/m1/s1
InChIKey: IXUSDMGLUJZNFO-BXUZGUMPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)O)SC1)C(=O)O
OpenEye OEToolkits 1.5.0CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(=O)O)SC1)C(=O)O
CACTVS 3.341CC(=O)OCC1=C(N2[CH](SC1)[CH](NC(=O)CCCC(O)=O)C2=O)C(O)=O
CACTVS 3.341CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCCC(O)=O)C2=O)C(O)=O
ACDLabs 10.04O=C2N1C(=C(CSC1C2NC(=O)CCCC(=O)O)COC(=O)C)C(=O)O
Name:7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID;
GLUTARYL 7-AMINO CEPHALOSPORANIC ACID
ZINC: ZINC000008927232
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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