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BioLiP

PDB CCD ID: 5P4
Number of entries in BioLiP: 2
Chemical formula: C20 H24 N2 O4
InChI: InChI=1S/C20H24N2O4/c1-12(2)26-20(24)21-17-10-13(3)22(14(4)23)18-8-7-15(11-16(17)18)19-6-5-9-25-19/h5-9,11-13,17H,10H2,1-4H3,(H,21,24)/t13-,17+/m0/s1
InChIKey: OZBRAEGGHPSXJE-SUMWQHHRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)OC(=O)N[CH]1C[CH](C)N(C(C)=O)c2ccc(cc12)c3occc3
OpenEye OEToolkits 2.0.4CC1CC(c2cc(ccc2N1C(=O)C)c3ccco3)NC(=O)OC(C)C
CACTVS 3.385CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)c3occc3
OpenEye OEToolkits 2.0.4C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccco3)NC(=O)OC(C)C
Name:propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate
ChEMBL: CHEMBL4209110
ZINC: ZINC000584904835
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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