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

Z7H

Summary

Name:	N-{3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}-2-(pyridin-3-yl)acetamide
Formula:	C23 H22 Cl2 N2 O3
Formal charge:	0
Formula weight:	445.338 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}-2-(pyridin-3-yl)acetamide
OpenEye OEToolkits	2.0.7	~{N}-[3,5-bis(chloranyl)-4-(4-methoxy-3-propan-2-yl-phenoxy)phenyl]-2-pyridin-3-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cnccc1)CC(Nc3cc(c(Oc2ccc(c(c2)C(C)C)OC)c(c3)Cl)Cl)=O
InChI	InChI	1.03	InChI=1S/C23H22Cl2N2O3/c1-14(2)18-12-17(6-7-21(18)29-3)30-23-19(24)10-16(11-20(23)25)27-22(28)9-15-5-4-8-26-13-15/h4-8,10-14H,9H2,1-3H3,(H,27,28)
InChIKey	InChI	1.03	NSQNWKUVCNRXBW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Oc2c(Cl)cc(NC(=O)Cc3cccnc3)cc2Cl)cc1C(C)C
SMILES	CACTVS	3.385	COc1ccc(Oc2c(Cl)cc(NC(=O)Cc3cccnc3)cc2Cl)cc1C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1cc(ccc1OC)Oc2c(cc(cc2Cl)NC(=O)Cc3cccnc3)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1cc(ccc1OC)Oc2c(cc(cc2Cl)NC(=O)Cc3cccnc3)Cl

222415

數據於2024-07-10公開中

PDB statistics

PDBj update info

Contact PDBj

numon