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

5GD

Summary

Name:	2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one
Formula:	C24 H29 N3 O4
Formal charge:	0
Formula weight:	423.505 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one
OpenEye OEToolkits	1.9.2	2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,7-dimethoxy-3H-quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c21cc(OC)cc(c1C(NC(=N2)c4cc(C)c(OCCN3CCCC3)c(C)c4)=O)OC
InChI	InChI	1.03	InChI=1S/C24H29N3O4/c1-15-11-17(12-16(2)22(15)31-10-9-27-7-5-6-8-27)23-25-19-13-18(29-3)14-20(30-4)21(19)24(28)26-23/h11-14H,5-10H2,1-4H3,(H,25,26,28)
InChIKey	InChI	1.03	PQZDYFRDRHRZGF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCN4CCCC4)c(C)c3
SMILES	CACTVS	3.385	COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCN4CCCC4)c(C)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(cc(c1OCCN2CCCC2)C)C3=Nc4cc(cc(c4C(=O)N3)OC)OC
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(cc(c1OCCN2CCCC2)C)C3=Nc4cc(cc(c4C(=O)N3)OC)OC

222415

数据于2024-07-10公开中

PDB statistics

PDBj update info

Contact PDBj

numon