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Summary Geometry Related PDB entries

S9H

Summary

Name:	7-[2-[(4-methoxyphenyl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
Formula:	C21 H20 N4 O2
Formal charge:	0
Formula weight:	360.409 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	7-[2-[(4-methoxyphenyl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H20N4O2/c1-27-17-8-6-16(7-9-17)23-21-22-12-11-19(25-21)15-5-10-18-14(13-15)3-2-4-20(26)24-18/h5-13H,2-4H2,1H3,(H,24,26)(H,22,23,25)
InChIKey	InChI	1.03	RJPKXYNMTYJNMH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Nc2nccc(n2)c3ccc4NC(=O)CCCc4c3)cc1
SMILES	CACTVS	3.385	COc1ccc(Nc2nccc(n2)c3ccc4NC(=O)CCCc4c3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)Nc2nccc(n2)c3ccc4c(c3)CCCC(=O)N4
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)Nc2nccc(n2)c3ccc4c(c3)CCCC(=O)N4

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PDB entries from 2024-07-17

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