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BioLiP

PDB CCD ID: 2PJ
Number of entries in BioLiP: 2
Chemical formula: C23 H24 F2 N2 O2
InChI: InChI=1S/C23H24F2N2O2/c1-23(2,3)29-22(28)27-14-17(19-12-18(24)8-9-20(19)25)11-15-10-16-6-4-5-7-21(16)26-13-15/h4-10,12-13,17H,11,14H2,1-3H3,(H,27,28)/t17-/m1/s1
InChIKey: IRFHMTUHTBSEBK-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1cc(c(F)cc1)C(CNC(=O)OC(C)(C)C)Cc2cc3ccccc3nc2
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)NCC(Cc1cc2ccccc2nc1)c3cc(ccc3F)F
CACTVS 3.385CC(C)(C)OC(=O)NC[CH](Cc1cnc2ccccc2c1)c3cc(F)ccc3F
CACTVS 3.385CC(C)(C)OC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c3cc(F)ccc3F
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3cc(ccc3F)F
Name:tert-butyl [(2S)-2-(2,5-difluorophenyl)-3-(quinolin-3-yl)propyl]carbamate
ZINC: ZINC000230583357
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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