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Summary Geometry Related PDB entries

D2B

Summary

Name:	5-[(1Z)-2-(2-methoxyphenyl)-3-methylbut-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
Formula:	C18 H20 N4 O2
Formal charge:	0
Formula weight:	324.377 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(1Z)-2-(2-methoxyphenyl)-3-methylbut-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits	1.7.0	5-[(Z)-2-(2-methoxyphenyl)-3-methyl-but-1-enyl]furo[2,3-d]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2c(nc1N)occ2/C=C(\c3ccccc3OC)C(C)C)N
SMILES_CANONICAL	CACTVS	3.370	COc1ccccc1\C(=C/c2coc3nc(N)nc(N)c23)C(C)C
SMILES	CACTVS	3.370	COc1ccccc1C(=Cc2coc3nc(N)nc(N)c23)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)/C(=C/c1coc2c1c(nc(n2)N)N)/c3ccccc3OC
SMILES	OpenEye OEToolkits	1.7.0	CC(C)C(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC
InChI	InChI	1.03	InChI=1S/C18H20N4O2/c1-10(2)13(12-6-4-5-7-14(12)23-3)8-11-9-24-17-15(11)16(19)21-18(20)22-17/h4-10H,1-3H3,(H4,19,20,21,22)/b13-8-
InChIKey	InChI	1.03	ZBHMLBFDTQKTKI-JYRVWZFOSA-N

223532

数据于2024-08-07公开中

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