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BioLiP

PDB CCD ID: 9T4
Number of entries in BioLiP: 1
Chemical formula: C21 H18 Cl2 N2 O3
InChI: InChI=1S/C21H18Cl2N2O3/c1-11-18(21(27)25-15-10-12(22)7-8-13(15)23)20(17-6-3-9-28-17)19-14(24-11)4-2-5-16(19)26/h3,6-10,20,24H,2,4-5H2,1H3,(H,25,27)/t20-/m0/s1
InChIKey: GGTYQECCGLBHGS-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C([C@@H](C2=C(N1)CCCC2=O)c3ccco3)C(=O)Nc4cc(ccc4Cl)Cl
CACTVS 3.385CC1=C([CH](c2occc2)C3=C(CCCC3=O)N1)C(=O)Nc4cc(Cl)ccc4Cl
CACTVS 3.385CC1=C([C@H](c2occc2)C3=C(CCCC3=O)N1)C(=O)Nc4cc(Cl)ccc4Cl
OpenEye OEToolkits 2.0.7CC1=C(C(C2=C(N1)CCCC2=O)c3ccco3)C(=O)Nc4cc(ccc4Cl)Cl
Name:(4R)-N-[2,5-bis(chloranyl)phenyl]-4-(furan-2-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
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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