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BioLiP

PDB CCD ID: F76
Number of entries in BioLiP: 1
Chemical formula: C23 H23 N3 O5 S
InChI: InChI=1S/C23H23N3O5S/c24-32(29,30)16-12-10-15(11-13-16)25-21(27)14-31-23(28)22-17-6-2-1-3-8-19(17)26-20-9-5-4-7-18(20)22/h4-5,7,9-13H,1-3,6,8,14H2,(H,25,27)(H2,24,29,30)
InChIKey: CZNAHALNBRNZRG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)NC(=O)COC(=O)c2c4c(nc3ccccc23)CCCCC4
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c3c(n2)CCCCC3)C(=O)OCC(=O)Nc4ccc(cc4)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(NC(=O)COC(=O)c2c3CCCCCc3nc4ccccc24)cc1
Name:2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
ZINC: ZINC000009631042
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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