Chemical Components in the PDB

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H5Y : Summary

Code

H5Y

One-letter code

X

Molecule name

2-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
OpenEye OEToolkits 2.0.6 2-[4-[2-(dimethylamino)ethyl-ethyl-carbamoyl]-5-(4-methoxyphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid

Formula

C23 H27 N5 O4

Formal charge

0

Molecular weight

437.492 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(OC)ccc(c1c(cnn1c2cc(C(=O)O)ccn2)C(=O)N(CCN(C)C)CC)cc3
SMILES CACTVS 3.385 CCN(CCN(C)C)C(=O)c1cnn(c2cc(ccn2)C(O)=O)c1c3ccc(OC)cc3
SMILES OpenEye OEToolkits 2.0.6 CCN(CCN(C)C)C(=O)c1cnn(c1c2ccc(cc2)OC)c3cc(ccn3)C(=O)O
Canonical SMILES CACTVS 3.385 CCN(CCN(C)C)C(=O)c1cnn(c2cc(ccn2)C(O)=O)c1c3ccc(OC)cc3
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN(CCN(C)C)C(=O)c1cnn(c1c2ccc(cc2)OC)c3cc(ccn3)C(=O)O

IUPAC InChI

InChI=1S/C23H27N5O4/c1-5-27(13-12-26(2)3)22(29)19-15-25-28(20-14-17(23(30)31)10-11-24-20)21(19)16-6-8-18(32-4)9-7-16/h6-11,14-15H,5,12-13H2,1-4H3,(H,30,31)

IUPAC InChI key

ICCHWGKLRKRQKD-UHFFFAOYSA-N
H5Y

wwPDB Information

Atom count

59 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-11

Last modified at

2019-06-07

Status

Released

Obsoleted

Not Assigned