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Summary Geometry Related PDB entries

M23

Summary

Name:	7-(5-bromo-2-ethoxyphenyl)-6-methylquinazoline-2,4-diamine
Formula:	C17 H17 Br N4 O
Formal charge:	0
Formula weight:	373.247 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-(5-bromo-2-ethoxyphenyl)-6-methylquinazoline-2,4-diamine
OpenEye OEToolkits	1.7.2	7-(5-bromanyl-2-ethoxy-phenyl)-6-methyl-quinazoline-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc3cc(c2c(cc1c(nc(nc1N)N)c2)C)c(OCC)cc3
InChI	InChI	1.03	InChI=1S/C17H17BrN4O/c1-3-23-15-5-4-10(18)7-12(15)11-8-14-13(6-9(11)2)16(19)22-17(20)21-14/h4-8H,3H2,1-2H3,(H4,19,20,21,22)
InChIKey	InChI	1.03	YCEDXTDKSNASDG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCOc1ccc(Br)cc1c2cc3nc(N)nc(N)c3cc2C
SMILES	CACTVS	3.370	CCOc1ccc(Br)cc1c2cc3nc(N)nc(N)c3cc2C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CCOc1ccc(cc1c2cc3c(cc2C)c(nc(n3)N)N)Br
SMILES	OpenEye OEToolkits	1.7.2	CCOc1ccc(cc1c2cc3c(cc2C)c(nc(n3)N)N)Br

222415

数据于2024-07-10公开中

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