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BioLiP

PDB CCD ID: 49R
Number of entries in BioLiP: 1
Chemical formula: C14 H20 N2 O2
InChI: InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-11-8-10-6-4-5-7-12(10)15-9-11/h4-7,11,15H,8-9H2,1-3H3,(H,16,17)/t11-/m1/s1
InChIKey: GAURNOYXRZQBNV-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)NC1Cc2ccccc2NC1
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)N[C@@H]1Cc2ccccc2NC1
CACTVS 3.385CC(C)(C)OC(=O)N[CH]1CNc2ccccc2C1
CACTVS 3.385CC(C)(C)OC(=O)N[C@H]1CNc2ccccc2C1
ACDLabs 12.01O=C(OC(C)(C)C)NC2Cc1c(cccc1)NC2
Name:tert-butyl (3R)-1,2,3,4-tetrahydroquinolin-3-ylcarbamate
ZINC: ZINC000004202329

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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