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

EK7

Summary

Name:	9-(dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile
Formula:	C19 H17 N5 O S
Formal charge:	0
Formula weight:	363.436 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	9-(dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile
OpenEye OEToolkits	1.7.6	9-(dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc3sc(c2c1nc(ncc1CCc23)Nc4cccc(O)c4)N(C)C
InChI	InChI	1.03	InChI=1S/C19H17N5OS/c1-24(2)18-16-14(15(9-20)26-18)7-6-11-10-21-19(23-17(11)16)22-12-4-3-5-13(25)8-12/h3-5,8,10,25H,6-7H2,1-2H3,(H,21,22,23)
InChIKey	InChI	1.03	AGUVBYOGMNUYPF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CN(C)c1sc(C#N)c2CCc3cnc(Nc4cccc(O)c4)nc3c12
SMILES	CACTVS	3.370	CN(C)c1sc(C#N)c2CCc3cnc(Nc4cccc(O)c4)nc3c12
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN(C)c1c-2c(c(s1)C#N)CCc3c2nc(nc3)Nc4cccc(c4)O
SMILES	OpenEye OEToolkits	1.7.6	CN(C)c1c-2c(c(s1)C#N)CCc3c2nc(nc3)Nc4cccc(c4)O

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon