Chemical Components in the PDB

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0G1 : Summary

Code

0G1

One-letter code

X

Molecule name

3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
OpenEye OEToolkits 1.7.6 3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol

Formula

C25 H25 N3 O2 S

Formal charge

0

Molecular weight

431.55 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n5c(c3c(c1ccc(OC)cc1)c2ccc(cc2n3)C(O)(CC)CC)c4sccc4n5
SMILES CACTVS 3.370 CCC(O)(CC)c1ccc2c([nH]c(c3n[nH]c4ccsc34)c2c5ccc(OC)cc5)c1
SMILES OpenEye OEToolkits 1.7.6 CCC(CC)(c1ccc2c(c1)[nH]c(c2c3ccc(cc3)OC)c4c5c(ccs5)[nH]n4)O
Canonical SMILES CACTVS 3.370 CCC(O)(CC)c1ccc2c([nH]c(c3n[nH]c4ccsc34)c2c5ccc(OC)cc5)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(CC)(c1ccc2c(c1)[nH]c(c2c3ccc(cc3)OC)c4c5c(ccs5)[nH]n4)O

IUPAC InChI

InChI=1S/C25H25N3O2S/c1-4-25(29,5-2)16-8-11-18-20(14-16)26-22(23-24-19(27-28-23)12-13-31-24)21(18)15-6-9-17(30-3)10-7-15/h6-14,26,29H,4-5H2,1-3H3,(H,27,28)

IUPAC InChI key

LXMWGYNOGUKODT-UHFFFAOYSA-N
0G1

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-05

Last modified at

2012-04-27

Status

Released

Obsoleted

Not Assigned