Chemical Components in the PDB

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LC3 : Summary

Code

LC3

One-letter code

X

Molecule name

7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid
OpenEye OEToolkits 1.7.6 7-(4-carboxyphenyl)-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid

Formula

C28 H22 N2 O5

Formal charge

0

Molecular weight

466.485 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c5ccc(c1cccc2c(c(nn12)C(=O)O)CCCOc4c3ccccc3ccc4)cc5
SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)c2cccc3n2nc(C(O)=O)c3CCCOc4cccc5ccccc45
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cccc2OCCCc3c4cccc(n4nc3C(=O)O)c5ccc(cc5)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)c2cccc3n2nc(C(O)=O)c3CCCOc4cccc5ccccc45
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cccc2OCCCc3c4cccc(n4nc3C(=O)O)c5ccc(cc5)C(=O)O

IUPAC InChI

InChI=1S/C28H22N2O5/c31-27(32)20-15-13-19(14-16-20)23-10-4-11-24-22(26(28(33)34)29-30(23)24)9-5-17-35-25-12-3-7-18-6-1-2-8-21(18)25/h1-4,6-8,10-16H,5,9,17H2,(H,31,32)(H,33,34)

IUPAC InChI key

ONFKCHIVKBXORY-UHFFFAOYSA-N
LC3

wwPDB Information

Atom count

57 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-04

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned