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Summary Geometry Related PDB entries

7H7

Summary

Name:	(1S,2S)-N~1~,N~1~-dimethyl-N~2~-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-1-phenylpropane-1,2-diamine
Formula:	C21 H24 N6
Formal charge:	0
Formula weight:	360.455 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S,2S)-N~1~,N~1~-dimethyl-N~2~-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-1-phenylpropane-1,2-diamine
OpenEye OEToolkits	2.0.6	(1~{S},2~{S})-~{N}1,~{N}1-dimethyl-~{N}2-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-1-phenyl-propane-1,2-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)C(c1ccccc1)C(C)Nc2nn4c(c3c2cccc3)nnc4C
InChI	InChI	1.03	InChI=1S/C21H24N6/c1-14(19(26(3)4)16-10-6-5-7-11-16)22-20-17-12-8-9-13-18(17)21-24-23-15(2)27(21)25-20/h5-14,19H,1-4H3,(H,22,25)/t14-,19+/m0/s1
InChIKey	InChI	1.03	MSFPLTWUFWOKBX-IFXJQAMLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Nc1nn2c(C)nnc2c3ccccc13)[C@@H](N(C)C)c4ccccc4
SMILES	CACTVS	3.385	C[CH](Nc1nn2c(C)nnc2c3ccccc13)[CH](N(C)C)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1nnc2n1nc(c3c2cccc3)N[C@@H](C)[C@H](c4ccccc4)N(C)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1nnc2n1nc(c3c2cccc3)NC(C)C(c4ccccc4)N(C)C

222624

건을2024-07-17부터공개중

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