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SummaryGeometryRelated PDB entries

G6H

Summary
Name:N-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide
Formula:C32 H28 F3 N7 O4
Formal charge:0
Formula weight:631.604 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide
OpenEye OEToolkits1.5.0N-[4-methyl-3-[[3-[4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl]pyridin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04FC(F)(F)c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc5ncccc5c3ncnc(n3)Nc4cc(OC)c(OC)c(OC)c4
SMILES_CANONICALCACTVS3.341COc1cc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C)cc(OC)c1OC
SMILESCACTVS3.341COc1cc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C)cc(OC)c1OC
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4cc(c(c(c4)OC)OC)OC)NC(=O)c5cccc(c5)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4cc(c(c(c4)OC)OC)OC)NC(=O)c5cccc(c5)C(F)(F)F
InChIInChI1.03InChI=1S/C32H28F3N7O4/c1-18-10-11-21(39-30(43)19-7-5-8-20(13-19)32(33,34)35)14-24(18)41-28-23(9-6-12-36-28)29-37-17-38-31(42-29)40-22-15-25(44-2)27(46-4)26(16-22)45-3/h5-17H,1-4H3,(H,36,41)(H,39,43)(H,37,38,40,42)
InChIKeyInChI1.03SNOVXGXKOHJZJH-UHFFFAOYSA-N

225158

PDB entries from 2024-09-18

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