Chemical Components in the PDB

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93T : Summary

Code

93T

One-letter code

X

Molecule name

3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid

Formula

C17 H16 Br N3 O2

Formal charge

0

Molecular weight

374.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1nc2cc(nn2c(C)c1CCC(O)=O)c3ccc(Br)cc3
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(n2c(n1)cc(n2)c3ccc(cc3)Br)C)CCC(=O)O
Canonical SMILES CACTVS 3.385 Cc1nc2cc(nn2c(C)c1CCC(O)=O)c3ccc(Br)cc3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(n2c(n1)cc(n2)c3ccc(cc3)Br)C)CCC(=O)O

IUPAC InChI

InChI=1S/C17H16BrN3O2/c1-10-14(7-8-17(22)23)11(2)21-16(19-10)9-15(20-21)12-3-5-13(18)6-4-12/h3-6,9H,7-8H2,1-2H3,(H,22,23)

IUPAC InChI key

SJELVUFWTXHLTJ-UHFFFAOYSA-N
93T

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-13

Last modified at

2018-05-11

Status

Released

Obsoleted

Not Assigned