Chemical Components in the PDB

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Z7G : Summary

Code

Z7G

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 {3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}methanol
OpenEye OEToolkits 2.0.7 [3,5-bis(chloranyl)-4-(4-methoxy-3-propan-2-yl-phenoxy)phenyl]methanol

Formula

C17 H18 Cl2 O3

Formal charge

0

Molecular weight

341.229 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(c(Cl)cc(cc1Cl)CO)Oc2ccc(c(c2)C(C)C)OC
SMILES CACTVS 3.385 COc1ccc(Oc2c(Cl)cc(CO)cc2Cl)cc1C(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(C)c1cc(ccc1OC)Oc2c(cc(cc2Cl)CO)Cl
Canonical SMILES CACTVS 3.385 COc1ccc(Oc2c(Cl)cc(CO)cc2Cl)cc1C(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)c1cc(ccc1OC)Oc2c(cc(cc2Cl)CO)Cl

IUPAC InChI

InChI=1S/C17H18Cl2O3/c1-10(2)13-8-12(4-5-16(13)21-3)22-17-14(18)6-11(9-20)7-15(17)19/h4-8,10,20H,9H2,1-3H3

IUPAC InChI key

YJBUGSRJCVSLKC-UHFFFAOYSA-N
Z7G

wwPDB Information

Atom count

40 (22 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