Chemical Components in the PDB

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0G2 : Summary

Code

0G2

One-letter code

X

Molecule name

3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
OpenEye OEToolkits 1.7.6 3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol

Formula

C24 H23 N3 O S

Formal charge

0

Molecular weight

401.524 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3nc(c2cc1ccc(cc1n2)C(O)(CC)CC)c4sc(cc34)c5ccccc5
SMILES CACTVS 3.370 CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)c5ccccc5
SMILES OpenEye OEToolkits 1.7.6 CCC(CC)(c1ccc2cc([nH]c2c1)c3c4c(cc(s4)c5ccccc5)n[nH]3)O
Canonical SMILES CACTVS 3.370 CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(CC)(c1ccc2cc([nH]c2c1)c3c4c(cc(s4)c5ccccc5)n[nH]3)O

IUPAC InChI

InChI=1S/C24H23N3OS/c1-3-24(28,4-2)17-11-10-16-12-19(25-18(16)13-17)22-23-20(26-27-22)14-21(29-23)15-8-6-5-7-9-15/h5-14,25,28H,3-4H2,1-2H3,(H,26,27)

IUPAC InChI key

YBKODNZGBUDZRA-UHFFFAOYSA-N
0G2

wwPDB Information

Atom count

52 (29 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