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BioLiP

PDB CCD ID: 2O4
Number of entries in BioLiP: 1
Chemical formula: C23 H28 N4 O3
InChI: InChI=1S/C23H28N4O3/c1-15-22(28)26-19-8-3-7-18(21(19)25-15)23(29)24-11-5-13-27-12-4-6-16-9-10-17(30-2)14-20(16)27/h3,7-10,14-15,25H,4-6,11-13H2,1-2H3,(H,24,29)(H,26,28)/t15-/m1/s1
InChIKey: FBGWKDHQIRVFSD-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2CCCN(CCCNC(=O)c3cccc4NC(=O)[C@@H](C)Nc34)c2c1
OpenEye OEToolkits 1.7.6CC1C(=O)Nc2cccc(c2N1)C(=O)NCCCN3CCCc4c3cc(cc4)OC
CACTVS 3.385COc1ccc2CCCN(CCCNC(=O)c3cccc4NC(=O)[CH](C)Nc34)c2c1
OpenEye OEToolkits 1.7.6C[C@@H]1C(=O)Nc2cccc(c2N1)C(=O)NCCCN3CCCc4c3cc(cc4)OC
ACDLabs 12.01O=C2Nc1cccc(c1NC2C)C(=O)NCCCN4c3cc(OC)ccc3CCC4
Name:(3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
ChEMBL: CHEMBL3752296
ZINC: ZINC000095920544
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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