Chemical Components in the PDB

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BJX : Summary

Code

BJX

One-letter code

X

Molecule name

Repaglinide

Synonyms

2-ethoxy-4-[2-({(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl}amino)-2-oxoethyl]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-ethoxy-4-[2-({(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl}amino)-2-oxoethyl]benzoic acid
OpenEye OEToolkits 2.0.6 2-ethoxy-4-[2-[[(1~{S})-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxidanylidene-ethyl]benzoic acid

Formula

C27 H36 N2 O4

Formal charge

0

Molecular weight

452.586 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CC(c1ccccc1N2CCCCC2)NC(Cc3ccc(c(c3)OCC)C(=O)O)=O)(C)C
SMILES CACTVS 3.385 CCOc1cc(CC(=O)N[CH](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCOc1cc(ccc1C(=O)O)CC(=O)NC(CC(C)C)c2ccccc2N3CCCCC3
Canonical SMILES CACTVS 3.385 CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOc1cc(ccc1C(=O)O)CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3

IUPAC InChI

InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1

IUPAC InChI key

FAEKWTJYAYMJKF-QHCPKHFHSA-N
BJX

wwPDB Information

Atom count

69 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-07

Last modified at

2019-05-17

Status

Released

Obsoleted

Not Assigned