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BioLiP

PDB CCD ID: EMQ
Number of entries in BioLiP: 2
Chemical formula: C25 H31 F3 N4 O2
InChI: InChI=1S/C25H31F3N4O2/c1-32(2)13-12-29-24(33)30-15-18-9-10-19-22(16-6-4-3-5-7-16)31-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18/h3-8,11,14,18-19,22-23,31H,9-10,12-13,15H2,1-2H3,(H2,29,30,33)/t18-,19+,22+,23+/m1/s1
InChIKey: MARIUIDCPUZLKZ-FUKQBSRTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352
OpenEye OEToolkits 1.7.0		CN(C)CCNC(=O)NC[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(F)(F)F)c4ccccc4
OpenEye OEToolkits 1.7.0CN(C)CCNC(=O)NCC1CCC2C(Nc3ccc(cc3C2O1)C(F)(F)F)c4ccccc4
CACTVS 3.352CN(C)CCNC(=O)NC[CH]1CC[CH]2[CH](Nc3ccc(cc3[CH]2O1)C(F)(F)F)c4ccccc4
Name:1-[2-(dimethylamino)ethyl]-3-{[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl}urea
ChEMBL: CHEMBL1077204
ZINC: ZINC000044460257
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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