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Summary Geometry Related PDB entries

40M

Summary

Name:	N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)propanamide
Synonyms:	BLU9931 bound form
Formula:	C26 H24 Cl2 N4 O3
Formal charge:	0
Formula weight:	511.4 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)propanamide
OpenEye OEToolkits	2.0.6	~{N}-[2-[[6-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]quinazolin-2-yl]amino]-3-methyl-phenyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1c(c(ccc1)C)Nc3ncc2cc(ccc2n3)c4c(c(cc(c4Cl)OC)OC)Cl)CC
InChI	InChI	1.03	InChI=1S/C26H24Cl2N4O3/c1-5-21(33)30-18-8-6-7-14(2)25(18)32-26-29-13-16-11-15(9-10-17(16)31-26)22-23(27)19(34-3)12-20(35-4)24(22)28/h6-13H,5H2,1-4H3,(H,30,33)(H,29,31,32)
InChIKey	InChI	1.03	RZCMOTRUCYNDLA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)Nc1cccc(C)c1Nc2ncc3cc(ccc3n2)c4c(Cl)c(OC)cc(OC)c4Cl
SMILES	CACTVS	3.385	CCC(=O)Nc1cccc(C)c1Nc2ncc3cc(ccc3n2)c4c(Cl)c(OC)cc(OC)c4Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCC(=O)Nc1cccc(c1Nc2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)OC)OC)Cl)C
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)Nc1cccc(c1Nc2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)OC)OC)Cl)C

218500

PDB entries from 2024-04-17

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