Chemical Components in the PDB

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01T : Summary

Code

01T

One-letter code

X

Molecule name

[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid

Synonyms

TAK-100

Systematic names

ProgramVersionName
ACDLabs 12.01 [5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid
OpenEye OEToolkits 1.7.0 2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]ethanoic acid

Formula

C22 H30 N2 O2

Formal charge

0

Molecular weight

354.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)Cc1c(nc(c(c1c2ccc(cc2)C)CN)CC(C)(C)C)CC
SMILES CACTVS 3.370 CCc1nc(CC(C)(C)C)c(CN)c(c2ccc(C)cc2)c1CC(O)=O
SMILES OpenEye OEToolkits 1.7.0 CCc1c(c(c(c(n1)CC(C)(C)C)CN)c2ccc(cc2)C)CC(=O)O
Canonical SMILES CACTVS 3.370 CCc1nc(CC(C)(C)C)c(CN)c(c2ccc(C)cc2)c1CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCc1c(c(c(c(n1)CC(C)(C)C)CN)c2ccc(cc2)C)CC(=O)O

IUPAC InChI

InChI=1S/C22H30N2O2/c1-6-18-16(11-20(25)26)21(15-9-7-14(2)8-10-15)17(13-23)19(24-18)12-22(3,4)5/h7-10H,6,11-13,23H2,1-5H3,(H,25,26)

IUPAC InChI key

HQVOROHHYWZJLD-UHFFFAOYSA-N
01T

wwPDB Information

Atom count

56 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-06

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned