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Summary Geometry Related PDB entries

Q20

Summary

Name:	3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde
Formula:	C18 H18 N4 O2
Formal charge:	0
Formula weight:	322.361 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde
OpenEye OEToolkits	1.7.2	3-[2,4-bis(azanyl)-6-methyl-quinazolin-7-yl]-4-ethoxy-benzaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=Cc3cc(c2c(cc1c(nc(nc1N)N)c2)C)c(OCC)cc3
InChI	InChI	1.03	InChI=1S/C18H18N4O2/c1-3-24-16-5-4-11(9-23)7-13(16)12-8-15-14(6-10(12)2)17(19)22-18(20)21-15/h4-9H,3H2,1-2H3,(H4,19,20,21,22)
InChIKey	InChI	1.03	BDVALXKNVWZHIQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCOc1ccc(C=O)cc1c2cc3nc(N)nc(N)c3cc2C
SMILES	CACTVS	3.370	CCOc1ccc(C=O)cc1c2cc3nc(N)nc(N)c3cc2C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CCOc1ccc(cc1c2cc3c(cc2C)c(nc(n3)N)N)C=O
SMILES	OpenEye OEToolkits	1.7.2	CCOc1ccc(cc1c2cc3c(cc2C)c(nc(n3)N)N)C=O

222415

数据于2024-07-10公开中

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