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

614

Summary

Name:	7-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)amino]-2-(tetrahydro-2H-pyran-4-yl)phthalazin-1(2H)-one
Formula:	C23 H31 N7 O2
Formal charge:	0
Formula weight:	437.538 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)amino]-2-(tetrahydro-2H-pyran-4-yl)phthalazin-1(2H)-one
OpenEye OEToolkits	1.7.0	7-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)amino]-2-(oxan-4-yl)phthalazin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2N(N=C(Nc1cc(nn1)C)c3ccc(cc23)CN4CCN(C)CC4)C5CCOCC5
SMILES_CANONICAL	CACTVS	3.370	CN1CCN(CC1)Cc2ccc3C(=NN(C4CCOCC4)C(=O)c3c2)Nc5[nH]nc(C)c5
SMILES	CACTVS	3.370	CN1CCN(CC1)Cc2ccc3C(=NN(C4CCOCC4)C(=O)c3c2)Nc5[nH]nc(C)c5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1cc([nH]n1)NC2=NN(C(=O)c3c2ccc(c3)CN4CCN(CC4)C)C5CCOCC5
SMILES	OpenEye OEToolkits	1.7.0	Cc1cc([nH]n1)NC2=NN(C(=O)c3c2ccc(c3)CN4CCN(CC4)C)C5CCOCC5
InChI	InChI	1.03	InChI=1S/C23H31N7O2/c1-16-13-21(26-25-16)24-22-19-4-3-17(15-29-9-7-28(2)8-10-29)14-20(19)23(31)30(27-22)18-5-11-32-12-6-18/h3-4,13-14,18H,5-12,15H2,1-2H3,(H2,24,25,26,27)
InChIKey	InChI	1.03	IYIPJBAPGVUHNG-UHFFFAOYSA-N

219869

PDB entries from 2024-05-15

PDB statistics

PDBj update info

Contact PDBj

numon