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Summary Geometry Related PDB entries

D2H

Summary

Name:	5-[(1E,3R)-2-(2-methoxyphenyl)-3-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
Formula:	C19 H22 N4 O2
Formal charge:	0
Formula weight:	338.404 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(1E,3R)-2-(2-methoxyphenyl)-3-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits	1.7.0	5-[(E,3R)-2-(2-methoxyphenyl)-3-methyl-pent-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)CC)N
SMILES_CANONICAL	CACTVS	3.370	CC[C@@H](C)C(=C/c1coc2nc(N)nc(N)c12)\c3ccccc3OC
SMILES	CACTVS	3.370	CC[CH](C)C(=Cc1coc2nc(N)nc(N)c12)c3ccccc3OC
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC[C@@H](C)/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3OC
SMILES	OpenEye OEToolkits	1.7.0	CCC(C)C(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC
InChI	InChI	1.03	InChI=1S/C19H22N4O2/c1-4-11(2)14(13-7-5-6-8-15(13)24-3)9-12-10-25-18-16(12)17(20)22-19(21)23-18/h5-11H,4H2,1-3H3,(H4,20,21,22,23)/b14-9+/t11-/m1/s1
InChIKey	InChI	1.03	GGNUJBNONVTLHE-ZECSTPGPSA-N

221051

PDB entries from 2024-06-12

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