Chemical Components in the PDB

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CD2 : Summary

Code

CD2

One-letter code

X

Molecule name

1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid
OpenEye OEToolkits 1.7.0 2-(2-azanylethyl)-5-(2-quinolin-3-ylpyridin-4-yl)pyrazole-3-carboxylic acid

Formula

C20 H17 N5 O2

Formal charge

0

Molecular weight

359.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cc(nn1CCN)c4ccnc(c2cc3ccccc3nc2)c4
SMILES CACTVS 3.370 NCCn1nc(cc1C(O)=O)c2ccnc(c2)c3cnc4ccccc4c3
SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc(n(n4)CCN)C(=O)O
Canonical SMILES CACTVS 3.370 NCCn1nc(cc1C(O)=O)c2ccnc(c2)c3cnc4ccccc4c3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc(n(n4)CCN)C(=O)O

IUPAC InChI

InChI=1S/C20H17N5O2/c21-6-8-25-19(20(26)27)11-18(24-25)14-5-7-22-17(10-14)15-9-13-3-1-2-4-16(13)23-12-15/h1-5,7,9-12H,6,8,21H2,(H,26,27)

IUPAC InChI key

IDPLDWUOSVSMNS-UHFFFAOYSA-N
CD2

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned