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BioLiP

PDB CCD ID: KE7
Number of entries in BioLiP: 1
Chemical formula: C25 H29 Cl F3 N5 O4
InChI: InChI=1S/C25H29ClF3N5O4/c1-13(25(27,28)29)37-18-11-14(22(35)34(3)4)5-6-17(18)31-23-32-20-19(16(26)12-30-20)21(33-23)38-15-7-9-24(2,36)10-8-15/h5-6,11-13,15,36H,7-10H2,1-4H3,(H2,30,31,32,33)/t13-,15-,24+/m1/s1
InChIKey: IUWWRSQCDUQDEZ-CAQPCFEESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H](C(F)(F)F)Oc1cc(ccc1Nc2nc3c(c(c[nH]3)Cl)c(n2)OC4CCC(CC4)(C)O)C(=O)N(C)C
CACTVS 3.385C[C@@H](Oc1cc(ccc1Nc2nc3[nH]cc(Cl)c3c(O[C@@H]4CC[C@](C)(O)CC4)n2)C(=O)N(C)C)C(F)(F)F
ACDLabs 12.01c2(nc(OC1CCC(C)(CC1)O)c3c(n2)ncc3Cl)Nc4c(cc(cc4)C(N(C)C)=O)OC(C(F)(F)F)C
CACTVS 3.385C[CH](Oc1cc(ccc1Nc2nc3[nH]cc(Cl)c3c(O[CH]4CC[C](C)(O)CC4)n2)C(=O)N(C)C)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(C(F)(F)F)Oc1cc(ccc1Nc2nc3c(c(c[nH]3)Cl)c(n2)OC4CCC(CC4)(C)O)C(=O)N(C)C
Name:4-({5-chloro-4-[(cis-4-hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}benzamide
ChEMBL: CHEMBL4546504
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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