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

0SE

Summary

Name:	2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
Formula:	C24 H32 N8 O2
Formal charge:	0
Formula weight:	464.563 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
OpenEye OEToolkits	1.7.6	2-[1-[[2-(2-azanylpyrimidin-5-yl)-4-morpholin-4-yl-pyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c(nc1c(nc(cc1)CN2CCC(C(O)(C)C)CC2)c3N4CCOCC4)c5cnc(nc5)N
InChI	InChI	1.03	InChI=1S/C24H32N8O2/c1-24(2,33)17-5-7-31(8-6-17)15-18-3-4-19-20(28-18)22(32-9-11-34-12-10-32)30-21(29-19)16-13-26-23(25)27-14-16/h3-4,13-14,17,33H,5-12,15H2,1-2H3,(H2,25,26,27)
InChIKey	InChI	1.03	SQGDUMWGWUGDIS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cnc(N)nc5
SMILES	CACTVS	3.370	CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cnc(N)nc5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cnc(nc4)N)N5CCOCC5)O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cnc(nc4)N)N5CCOCC5)O

222415

건을2024-07-10부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon