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BioLiP Library

PDB CCD ID: UY0
Number of entries in BioLiP: 1
Chemical formula: C27 H35 Cl N6 O3 S
InChI: InChI=1S/C27H35ClN6O3S/c1-19-18-29-26(31-20-7-10-22(11-8-20)37-16-15-34-13-5-6-14-34)32-25(19)30-21-9-12-23(28)24(17-21)33-38(35,36)27(2,3)4/h7-12,17-18,33H,5-6,13-16H2,1-4H3,(H2,29,30,31,32)
InChIKey: NXXALGDHLYKANS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4
OpenEye OEToolkits 2.0.7Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(cc3)OCCN4CCCC4
ACDLabs 12.01CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc1nc(ncc1C)Nc1ccc(OCCN2CCCC2)cc1
Name:N-{2-chloro-5-[(5-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]anilino}pyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
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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