Chemical Components in the PDB

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9D1 : Summary

Code

9D1

One-letter code

X

Molecule name

3-({[6-(pyridin-4-yl)-1,3-benzothiazol-2-yl][2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-({[6-(pyridin-4-yl)-1,3-benzothiazol-2-yl][2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenol
OpenEye OEToolkits 2.0.6 3-[[(6-pyridin-4-yl-1,3-benzothiazol-2-yl)-(2-pyrrolidin-1-ylethyl)amino]methyl]phenol

Formula

C25 H26 N4 O S

Formal charge

0

Molecular weight

430.565 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(CCCC1)CCN(c3sc2cc(ccc2n3)c4ccncc4)Cc5cccc(O)c5
SMILES CACTVS 3.385 Oc1cccc(CN(CCN2CCCC2)c3sc4cc(ccc4n3)c5ccncc5)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)O)CN(CCN2CCCC2)c3nc4ccc(cc4s3)c5ccncc5
Canonical SMILES CACTVS 3.385 Oc1cccc(CN(CCN2CCCC2)c3sc4cc(ccc4n3)c5ccncc5)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)O)CN(CCN2CCCC2)c3nc4ccc(cc4s3)c5ccncc5

IUPAC InChI

InChI=1S/C25H26N4OS/c30-22-5-3-4-19(16-22)18-29(15-14-28-12-1-2-13-28)25-27-23-7-6-21(17-24(23)31-25)20-8-10-26-11-9-20/h3-11,16-17,30H,1-2,12-15,18H2

IUPAC InChI key

HCJQJVYIAVXTLD-UHFFFAOYSA-N
9D1

wwPDB Information

Atom count

57 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-20

Last modified at

2018-01-26

Status

Released

Obsoleted

Not Assigned