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Summary Geometry Related PDB entries

H8A

Summary

Name:	3-{[(3R)-7,9-diamino-3-methyl-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]oxy}benzonitrile
Formula:	C18 H15 N5 O2
Formal charge:	0
Formula weight:	333.344 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{[(3R)-7,9-diamino-3-methyl-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]oxy}benzonitrile
OpenEye OEToolkits	2.0.6	3-[[(3~{R})-7,9-bis(azanyl)-3-methyl-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]oxy]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(Oc1cccc(c1)C#N)c4c(c3c(c2)nc(nc3N)N)OCC4C
InChI	InChI	1.03	InChI=1S/C18H15N5O2/c1-9-8-24-16-14(9)13(25-11-4-2-3-10(5-11)7-19)6-12-15(16)17(20)23-18(21)22-12/h2-6,9H,8H2,1H3,(H4,20,21,22,23)/t9-/m0/s1
InChIKey	InChI	1.03	XWYWWNRDHWMQAL-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1COc2c1c(Oc3cccc(c3)C#N)cc4nc(N)nc(N)c24
SMILES	CACTVS	3.385	C[CH]1COc2c1c(Oc3cccc(c3)C#N)cc4nc(N)nc(N)c24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@H]1COc2c1c(cc3c2c(nc(n3)N)N)Oc4cccc(c4)C#N
SMILES	OpenEye OEToolkits	2.0.6	CC1COc2c1c(cc3c2c(nc(n3)N)N)Oc4cccc(c4)C#N

222415

數據於2024-07-10公開中

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