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

S79

Summary

Name:	6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:	C20 H16 N6 O
Formal charge:	0
Formula weight:	356.381 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-amino-2-[(naphthalen-1-ylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits	1.5.0	6-amino-2-(naphthalen-1-ylmethylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1NC(=Nc3c1cc2nc(nc2c3)NCc5c4ccccc4ccc5)N
SMILES_CANONICAL	CACTVS	3.341	NC1=Nc2cc3[nH]c(NCc4cccc5ccccc45)nc3cc2C(=O)N1
SMILES	CACTVS	3.341	NC1=Nc2cc3[nH]c(NCc4cccc5ccccc45)nc3cc2C(=O)N1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)cccc2CNc3[nH]c4cc5c(cc4n3)C(=O)NC(=N5)N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)cccc2CNc3[nH]c4cc5c(cc4n3)C(=O)NC(=N5)N
InChI	InChI	1.03	InChI=1S/C20H16N6O/c21-19-23-15-9-17-16(8-14(15)18(27)26-19)24-20(25-17)22-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H2,22,24,25)(H3,21,23,26,27)
InChIKey	InChI	1.03	MCEZMMDIEXECTI-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon