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BioLiP

PDB CCD ID: UJB
Number of entries in BioLiP: 1
Chemical formula: C19 H22 Cl F3 N4 O2 S
InChI: InChI=1S/C19H22ClF3N4O2S/c1-11-9-29-10-12(2)27(11)16-7-17(28)25-6-5-14(19(21,22)23)26(18(25)24-16)8-13-3-4-15(20)30-13/h3-4,7,11-12,14H,5-6,8-10H2,1-2H3/t11-,12-,14+/m1/s1
InChIKey: MMAAITOCOBQYBQ-BZPMIXESSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1COCC(N1C2=CC(=O)N3CCC(N(C3=N2)Cc4ccc(s4)Cl)C(F)(F)F)C
OpenEye OEToolkits 1.7.6C[C@@H]1COC[C@H](N1C2=CC(=O)N3CC[C@H](N(C3=N2)Cc4ccc(s4)Cl)C(F)(F)F)C
CACTVS 3.385C[C@@H]1COC[C@@H](C)N1C2=CC(=O)N3CC[C@H](N(Cc4sc(Cl)cc4)C3=N2)C(F)(F)F
ACDLabs 12.01Clc1sc(cc1)CN4C3=NC(N2C(C)COCC2C)=CC(=O)N3CCC4C(F)(F)F
CACTVS 3.385C[CH]1COC[CH](C)N1C2=CC(=O)N3CC[CH](N(Cc4sc(Cl)cc4)C3=N2)C(F)(F)F
Name:(2S)-1-[(5-chloro-2-thienyl)methyl]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidin-6-one
ZINC: ZINC000219083447
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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