Chemical Components in the PDB

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6T1 : Summary

Code

6T1

One-letter code

X

Molecule name

2-[2-[1-[2-(3,4-dichlorophenyl)ethyl]azetidin-3-yl]oxyphenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide

Synonyms

AZ13450370

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 2-[2-[1-[2-(3,4-dichlorophenyl)ethyl]azetidin-3-yl]oxyphenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide

Formula

C30 H34 Cl2 N4 O2

Formal charge

0

Molecular weight

553.523 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1ccc(CCN2CC(C2)Oc3ccccc3c4cc(ccn4)C(=O)NCCCN5CCCC5)cc1Cl
SMILES OpenEye OEToolkits 2.0.5 c1ccc(c(c1)c2cc(ccn2)C(=O)NCCCN3CCCC3)OC4CN(C4)CCc5ccc(c(c5)Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(CCN2CC(C2)Oc3ccccc3c4cc(ccn4)C(=O)NCCCN5CCCC5)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.5 c1ccc(c(c1)c2cc(ccn2)C(=O)NCCCN3CCCC3)OC4CN(C4)CCc5ccc(c(c5)Cl)Cl

IUPAC InChI

InChI=1S/C30H34Cl2N4O2/c31-26-9-8-22(18-27(26)32)11-17-36-20-24(21-36)38-29-7-2-1-6-25(29)28-19-23(10-13-33-28)30(37)34-12-5-16-35-14-3-4-15-35/h1-2,6-10,13,18-19,24H,3-5,11-12,14-17,20-21H2,(H,34,37)

IUPAC InChI key

AGSYPSPYUHOIIZ-UHFFFAOYSA-N
6T1

wwPDB Information

Atom count

72 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-21

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned