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Summary Geometry Related PDB entries

3B9

Summary

Name:	N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide
Formula:	C24 H24 N6 O2
Formal charge:	0
Formula weight:	428.486 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide
OpenEye OEToolkits	1.5.0	N-[2-(2,4-diaminopyrido[6,5-d]pyrimidin-7-yl)-2-methyl-propyl]-4-phenoxy-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c2ccc(Oc1ccccc1)cc2)NCC(c3nc4nc(nc(c4cc3)N)N)(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)(CNC(=O)c1ccc(Oc2ccccc2)cc1)c3ccc4c(N)nc(N)nc4n3
SMILES	CACTVS	3.341	CC(C)(CNC(=O)c1ccc(Oc2ccccc2)cc1)c3ccc4c(N)nc(N)nc4n3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)(CNC(=O)c1ccc(cc1)Oc2ccccc2)c3ccc4c(nc(nc4n3)N)N
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(CNC(=O)c1ccc(cc1)Oc2ccccc2)c3ccc4c(nc(nc4n3)N)N
InChI	InChI	1.03	InChI=1S/C24H24N6O2/c1-24(2,19-13-12-18-20(25)29-23(26)30-21(18)28-19)14-27-22(31)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,27,31)(H4,25,26,28,29,30)
InChIKey	InChI	1.03	FDJWFDQRPKKBFA-UHFFFAOYSA-N

224572

數據於2024-09-04公開中

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