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BioLiP Library

PDB CCD ID: 95R
Number of entries in BioLiP: 2
Chemical formula: C16 H17 N O3
InChI: InChI=1S/C16H17NO3/c1-20-14-8-3-2-5-10(14)11-9-15(19)17-12-6-4-7-13(18)16(11)12/h2-3,5,8,11H,4,6-7,9H2,1H3,(H,17,19)/t11-/m1/s1
InChIKey: MDOFNEVXYMTSSJ-LLVKDONJSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N3C1=C(C(CCC1)=O)C(c2ccccc2OC)CC3=O
CACTVS 3.385
OpenEye OEToolkits 2.0.6		COc1ccccc1[C@H]2CC(=O)NC3=C2C(=O)CCC3
CACTVS 3.385COc1ccccc1[CH]2CC(=O)NC3=C2C(=O)CCC3
OpenEye OEToolkits 2.0.6COc1ccccc1C2CC(=O)NC3=C2C(=O)CCC3
Name:(4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
ZINC: ZINC000004912468
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)(download the PDF file).
  • 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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