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BioLiP

PDB CCD ID: P1C
Number of entries in BioLiP: 2
Chemical formula: C14 H19 N3 O6 S
InChI: InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1
InChIKey: NNQIJOYQWYKBOW-JWKOBGCHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O
OpenEye OEToolkits 1.5.0CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O
ACDLabs 10.04O=C2N1C(=C(CSC1C2NC(=O)CCCC(C(=O)O)N)C)C(=O)O
CACTVS 3.341CC1=C(N2[CH](SC1)[CH](NC(=O)CCC[CH](N)C(O)=O)C2=O)C(O)=O
CACTVS 3.341CC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O
Name:DEACETOXYCEPHALOSPORIN-C
DrugBank: DB03938
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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