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BioLiP

PDB CCD ID: LFT
Number of entries in BioLiP: 1
Chemical formula: C21 H22 Cl N3 O2
InChI: InChI=1S/C21H22ClN3O2/c1-15(2)16-5-9-19(10-6-16)24-21(26)27-20(13-25-12-11-23-14-25)17-3-7-18(22)8-4-17/h3-12,14-15,20H,13H2,1-2H3,(H,24,26)/t20-/m1/s1
InChIKey: JBMGTRUHKILUNG-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)c1ccc(cc1)NC(=O)O[C@H](Cn2ccnc2)c3ccc(cc3)Cl
CACTVS 3.385CC(C)c1ccc(NC(=O)O[CH](Cn2ccnc2)c3ccc(Cl)cc3)cc1
OpenEye OEToolkits 1.7.6CC(C)c1ccc(cc1)NC(=O)OC(Cn2ccnc2)c3ccc(cc3)Cl
CACTVS 3.385CC(C)c1ccc(NC(=O)O[C@H](Cn2ccnc2)c3ccc(Cl)cc3)cc1
ACDLabs 12.01Clc1ccc(cc1)C(OC(=O)Nc2ccc(cc2)C(C)C)Cn3ccnc3
Name:(1S)-1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl [4-(propan-2-yl)phenyl]carbamate
ChEMBL: CHEMBL2385091
ZINC: ZINC000073199308
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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