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Summary Geometry Related PDB entries

3Z1

Summary

Name:	2-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
Formula:	C25 H22 F3 N5 O2
Formal charge:	0
Formula weight:	481.47 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
OpenEye OEToolkits	1.9.2	2-azanyl-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(ccc1OC)NC(=O)c4ccc(c(c3cc2c(nc(nc2)NC)cc3)c4N)C
InChI	InChI	1.03	InChI=1S/C25H22F3N5O2/c1-13-4-7-17(23(34)32-16-6-9-20(35-3)18(11-16)25(26,27)28)22(29)21(13)14-5-8-19-15(10-14)12-31-24(30-2)33-19/h4-12H,29H2,1-3H3,(H,32,34)(H,30,31,33)
InChIKey	InChI	1.03	NYVUSSXLPQHLMH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1ncc2cc(ccc2n1)c3c(C)ccc(c3N)C(=O)Nc4ccc(OC)c(c4)C(F)(F)F
SMILES	CACTVS	3.385	CNc1ncc2cc(ccc2n1)c3c(C)ccc(c3N)C(=O)Nc4ccc(OC)c(c4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(c(c1c2ccc3c(c2)cnc(n3)NC)N)C(=O)Nc4ccc(c(c4)C(F)(F)F)OC
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(c(c1c2ccc3c(c2)cnc(n3)NC)N)C(=O)Nc4ccc(c(c4)C(F)(F)F)OC

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