Chemical Components in the PDB

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Z7H : Summary

Code

Z7H

One-letter code

X

Molecule name

N-{3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}-2-(pyridin-3-yl)acetamide

Systematic names

ProgramVersionName
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

Formula

C23 H22 Cl2 N2 O3

Formal charge

0

Molecular weight

445.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cnccc1)CC(Nc3cc(c(Oc2ccc(c(c2)C(C)C)OC)c(c3)Cl)Cl)=O
SMILES CACTVS 3.385 COc1ccc(Oc2c(Cl)cc(NC(=O)Cc3cccnc3)cc2Cl)cc1C(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(C)c1cc(ccc1OC)Oc2c(cc(cc2Cl)NC(=O)Cc3cccnc3)Cl
Canonical SMILES CACTVS 3.385 COc1ccc(Oc2c(Cl)cc(NC(=O)Cc3cccnc3)cc2Cl)cc1C(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)c1cc(ccc1OC)Oc2c(cc(cc2Cl)NC(=O)Cc3cccnc3)Cl

IUPAC InChI

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)

IUPAC InChI key

NSQNWKUVCNRXBW-UHFFFAOYSA-N
Z7H

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-04

Last modified at

2021-01-15

Status

Released

Obsoleted

Not Assigned