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BioLiP

PDB CCD ID: N97
Number of entries in BioLiP: 2
Chemical formula: C25 H22 Cl F3 N6 O3 S2
InChI: InChI=1S/C25H22ClF3N6O3S2/c26-16-6-8-18(35-40(37,38)19-9-12(27)1-7-17(19)28)20(29)22(16)34-25(36)15-10-39-23-21(15)31-11-32-24(23)33-14-4-2-13(30)3-5-14/h1,6-11,13-14,35H,2-5,30H2,(H,34,36)(H,31,32,33)/t13-,14-
InChIKey: NALUYXQOXMHJMM-HDJSIYSDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH]1CC[CH](CC1)Nc2ncnc3c2scc3C(=O)Nc4c(F)c(N[S](=O)(=O)c5cc(F)ccc5F)ccc4Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)S(=O)(=O)Nc2ccc(c(c2F)NC(=O)c3csc4c3ncnc4NC5CCC(CC5)N)Cl)F
CACTVS 3.385N[C@@H]1CC[C@H](CC1)Nc2ncnc3c2scc3C(=O)Nc4c(F)c(N[S](=O)(=O)c5cc(F)ccc5F)ccc4Cl
ACDLabs 12.01c1(cc(ccc1F)F)S(Nc2c(c(c(cc2)Cl)NC(=O)c3csc4c3ncnc4NC5CCC(CC5)N)F)(=O)=O
Name:4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide
ChEMBL: CHEMBL4786638
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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