Chemical Components in the PDB

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30A : Summary

Code

30A

One-letter code

X

Molecule name

6-BENZYL-5-CHLORO-7-HYDROXYPYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 6-benzyl-5-chloro-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid
OpenEye OEToolkits 1.7.0 5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Formula

C14 H10 Cl N3 O3

Formal charge

0

Molecular weight

303.701 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c3cnn1c3nc(Cl)c(c1O)Cc2ccccc2
SMILES CACTVS 3.370 OC(=O)c1cnn2c(O)c(Cc3ccccc3)c(Cl)nc12
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Cc2c(nc3c(cnn3c2O)C(=O)O)Cl
Canonical SMILES CACTVS 3.370 OC(=O)c1cnn2c(O)c(Cc3ccccc3)c(Cl)nc12
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Cc2c(nc3c(cnn3c2O)C(=O)O)Cl

IUPAC InChI

InChI=1S/C14H10ClN3O3/c15-11-9(6-8-4-2-1-3-5-8)13(19)18-12(17-11)10(7-16-18)14(20)21/h1-5,7,19H,6H2,(H,20,21)

IUPAC InChI key

AMDMCXLZDLJCSY-UHFFFAOYSA-N
30A

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-16

Last modified at

2011-08-19

Status

Released

Obsoleted

Not Assigned