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BioLiP Library

PDB CCD ID: C81
Number of entries in BioLiP: 8
Chemical formula: C23 H22 F4 N6 O2
InChI: InChI=1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)/t13-,14-,18+/m0/s1
InChIKey: DCGDPJCUIKLTDU-SUNYJGFJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(ncc1c2ccnc(c2)C(F)(F)F)C(C)Nc3nccc(n3)N4C(COC4=O)C(C)F
CACTVS 3.385C[CH](F)[CH]1COC(=O)N1c2ccnc(N[CH](C)c3cc(C)c(cn3)c4ccnc(c4)C(F)(F)F)n2
ACDLabs 12.01c2(nccc(N1C(OCC1C(F)C)=O)n2)NC(c4ncc(c3ccnc(c3)C(F)(F)F)c(C)c4)C
OpenEye OEToolkits 2.0.6Cc1cc(ncc1c2ccnc(c2)C(F)(F)F)[C@H](C)Nc3nccc(n3)N4[C@H](COC4=O)[C@H](C)F
CACTVS 3.385C[C@H](F)[C@H]1COC(=O)N1c2ccnc(N[C@@H](C)c3cc(C)c(cn3)c4ccnc(c4)C(F)(F)F)n2
Name:(4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one
ChEMBL: CHEMBL3947537
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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