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

ZZQ

Summary

Name:	2-{[3-(2-METHOXYPHENYL)-4-OXO-3,4,5,6,7,8-HEXAHYDROQUINAZOLIN-2-YL]SULFANYL}-N-QUINOXALIN-6-YLACETAMIDE
Formula:	C25 H23 N5 O3 S
Formal charge:	0
Formula weight:	473.547 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-{[3-(2-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl]sulfanyl}-N-quinoxalin-6-ylacetamide
OpenEye OEToolkits	1.6.1	2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]-N-quinoxalin-6-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C3C5=C(N=C(SCC(=O)Nc2cc1nccnc1cc2)N3c4ccccc4OC)CCCC5
SMILES_CANONICAL	CACTVS	3.352	COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5nccnc5c4
SMILES	CACTVS	3.352	COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5nccnc5c4
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5c(c4)nccn5
SMILES	OpenEye OEToolkits	1.6.1	COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5c(c4)nccn5
InChI	InChI	1.03	InChI=1S/C25H23N5O3S/c1-33-22-9-5-4-8-21(22)30-24(32)17-6-2-3-7-18(17)29-25(30)34-15-23(31)28-16-10-11-19-20(14-16)27-13-12-26-19/h4-5,8-14H,2-3,6-7,15H2,1H3,(H,28,31)
InChIKey	InChI	1.03	AXVDURNCPXUGDZ-UHFFFAOYSA-N

218196

PDB entries from 2024-04-10

PDB statistics

PDBj update info

Contact PDBj

numon