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

LV9

Summary

Name:	N-(4-benzyloxan-4-yl)-N'-(pyridin-3-yl)urea
Formula:	C18 H21 N3 O2
Formal charge:	0
Formula weight:	311.378 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-benzyloxan-4-yl)-N'-(pyridin-3-yl)urea
OpenEye OEToolkits	2.0.7	1-[4-(phenylmethyl)oxan-4-yl]-3-pyridin-3-yl-urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1(CCOCC1)Cc1ccccc1)Nc1cccnc1
InChI	InChI	1.06	InChI=1S/C18H21N3O2/c22-17(20-16-7-4-10-19-14-16)21-18(8-11-23-12-9-18)13-15-5-2-1-3-6-15/h1-7,10,14H,8-9,11-13H2,(H2,20,21,22)
InChIKey	InChI	1.06	QJWPFRCAJGJSOH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(Nc1cccnc1)NC2(CCOCC2)Cc3ccccc3
SMILES	CACTVS	3.385	O=C(Nc1cccnc1)NC2(CCOCC2)Cc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC2(CCOCC2)NC(=O)Nc3cccnc3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC2(CCOCC2)NC(=O)Nc3cccnc3

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon