Chemical Components in the PDB

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1UH : Summary

Code

1UH

One-letter code

X

Molecule name

2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine
OpenEye OEToolkits 1.7.6 2-(1-benzothiophen-7-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)furo[2,3-c]pyridin-7-amine

Formula

C23 H21 N5 O S

Formal charge

0

Molecular weight

415.511 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1n(cc(c1)c3c2cc(oc2c(nc3)N)c5cccc4c5scc4)C6CCNCC6
SMILES CACTVS 3.370 Nc1ncc(c2cnn(c2)C3CCNCC3)c4cc(oc14)c5cccc6ccsc56
SMILES OpenEye OEToolkits 1.7.6 c1cc2ccsc2c(c1)c3cc4c(cnc(c4o3)N)c5cnn(c5)C6CCNCC6
Canonical SMILES CACTVS 3.370 Nc1ncc(c2cnn(c2)C3CCNCC3)c4cc(oc14)c5cccc6ccsc56
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2ccsc2c(c1)c3cc4c(cnc(c4o3)N)c5cnn(c5)C6CCNCC6

IUPAC InChI

InChI=1S/C23H21N5OS/c24-23-21-18(10-20(29-21)17-3-1-2-14-6-9-30-22(14)17)19(12-26-23)15-11-27-28(13-15)16-4-7-25-8-5-16/h1-3,6,9-13,16,25H,4-5,7-8H2,(H2,24,26)

IUPAC InChI key

HYMAZAOGZLVDSM-UHFFFAOYSA-N
1UH

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-07

Last modified at

2013-06-14

Status

Released

Obsoleted

Not Assigned