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BioLiP

PDB CCD ID: 2O3
Number of entries in BioLiP: 1
Chemical formula: C22 H26 N4 O2
InChI: InChI=1S/C22H26N4O2/c1-15-21(27)25-18-10-4-9-17(20(18)24-15)22(28)23-12-6-14-26-13-5-8-16-7-2-3-11-19(16)26/h2-4,7,9-11,15,24H,5-6,8,12-14H2,1H3,(H,23,28)(H,25,27)/t15-/m1/s1
InChIKey: XBNNWBHEMSYHTJ-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1Nc2c(NC1=O)cccc2C(=O)NCCCN3CCCc4ccccc34
CACTVS 3.385C[C@H]1Nc2c(NC1=O)cccc2C(=O)NCCCN3CCCc4ccccc34
OpenEye OEToolkits 1.7.6C[C@@H]1C(=O)Nc2cccc(c2N1)C(=O)NCCCN3CCCc4c3cccc4
ACDLabs 12.01O=C2Nc1cccc(c1NC2C)C(=O)NCCCN4c3ccccc3CCC4
OpenEye OEToolkits 1.7.6CC1C(=O)Nc2cccc(c2N1)C(=O)NCCCN3CCCc4c3cccc4
Name:(3R)-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
ChEMBL: CHEMBL4216748
ZINC: ZINC000095920545
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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