G6H Ligand Summary Page - RCSB PDB

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248,717Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API G6H

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

Created:	2009-02-09
Last modified:	2011-06-04

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1 entries where G6H is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	74
Chiral Atom Count	0
Bond Count	78
Aromatic Bond Count	31

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Chemical Component 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
Systematic Name (OpenEye OEToolkits)	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
Molecular Weight	631.604
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc5ncccc5c3ncnc(n3)Nc4cc(OC)c(OC)c(OC)c4
SMILES	CACTVS	3.341	COc1cc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C)cc(OC)c1OC
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4cc(c(c(c4)OC)OC)OC)NC(=O)c5cccc(c5)C(F)(F)F
Canonical SMILES	CACTVS	3.341	COc1cc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C)cc(OC)c1OC
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4cc(c(c(c4)OC)OC)OC)NC(=O)c5cccc(c5)C(F)(F)F
InChI	InChI	1.03	InChI=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)
InChIKey	InChI	1.03	SNOVXGXKOHJZJH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	25195369

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