English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

0NY

Summary

Name:	7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine
Formula:	C17 H21 N5 O2
Formal charge:	0
Formula weight:	327.381 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine
OpenEye OEToolkits	1.7.6	7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c3ccc2c(ncnc2NC(Cc1cc(nn1)C)C)c3OC)C
InChI	InChI	1.03	InChI=1S/C17H21N5O2/c1-10(7-12-8-11(2)21-22-12)20-17-13-5-6-14(23-3)16(24-4)15(13)18-9-19-17/h5-6,8-10H,7H2,1-4H3,(H,21,22)(H,18,19,20)/t10-/m0/s1
InChIKey	InChI	1.03	JTROLECZHRVLFM-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccc2c(N[C@@H](C)Cc3[nH]nc(C)c3)ncnc2c1OC
SMILES	CACTVS	3.370	COc1ccc2c(N[CH](C)Cc3[nH]nc(C)c3)ncnc2c1OC
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc([nH]n1)C[C@H](C)Nc2c3ccc(c(c3ncn2)OC)OC
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc([nH]n1)CC(C)Nc2c3ccc(c(c3ncn2)OC)OC

222415

数据于2024-07-10公开中

PDB statistics

PDBj update info

Contact PDBj

numon