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Summary Geometry Related PDB entries

51P

Summary

Name:	5-[(1Z)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
Formula:	C16 H16 N4 O2
Formal charge:	0
Formula weight:	296.324 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(1Z)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits	1.7.0	5-[(Z)-2-(2-methoxyphenyl)prop-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)N
SMILES_CANONICAL	CACTVS	3.370	COc1ccccc1\C(C)=C/c2coc3nc(N)nc(N)c23
SMILES	CACTVS	3.370	COc1ccccc1C(C)=Cc2coc3nc(N)nc(N)c23
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	C/C(=C/c1coc2c1c(nc(n2)N)N)/c3ccccc3OC
SMILES	OpenEye OEToolkits	1.7.0	CC(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC
InChI	InChI	1.03	InChI=1S/C16H16N4O2/c1-9(11-5-3-4-6-12(11)21-2)7-10-8-22-15-13(10)14(17)19-16(18)20-15/h3-8H,1-2H3,(H4,17,18,19,20)/b9-7-
InChIKey	InChI	1.03	JXICVPBZQSPDOK-CLFYSBASSA-N

220472

PDB entries from 2024-05-29

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