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BioLiP

PDB CCD ID: A1AIB
Number of entries in BioLiP: 4
Chemical formula: C21 H21 N3 O2
InChI: InChI=1S/C21H21N3O2/c1-15-14-19(23-26-15)22-21(25)20(17-9-3-2-4-10-17)24-13-7-11-16-8-5-6-12-18(16)24/h2-6,8-10,12,14,20H,7,11,13H2,1H3,(H,22,23,25)/t20-/m0/s1
InChIKey: KSEXDSJYVSEVGF-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(no1)NC(=O)[C@H](c2ccccc2)N3CCCc4c3cccc4
CACTVS 3.385Cc1onc(NC(=O)[CH](N2CCCc3ccccc23)c4ccccc4)c1
CACTVS 3.385Cc1onc(NC(=O)[C@@H](N2CCCc3ccccc23)c4ccccc4)c1
OpenEye OEToolkits 2.0.7Cc1cc(no1)NC(=O)C(c2ccccc2)N3CCCc4c3cccc4
ACDLabs 12.01Cc1cc(NC(=O)C(c2ccccc2)N2CCCc3ccccc32)no1
Name:(2S)-2-(3,4-dihydroquinolin-1(2H)-yl)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
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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