Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

H43 : Summary

Code

H43

One-letter code

X

Molecule name

2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]ethanoic acid

Synonyms

Evocalcet

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[4-[(3~{S})-3-[[(1~{R})-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]ethanoic acid

Formula

C24 H26 N2 O2

Formal charge

0

Molecular weight

374.475 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](N[CH]1CCN(C1)c2ccc(CC(O)=O)cc2)c3cccc4ccccc34
SMILES OpenEye OEToolkits 2.0.7 CC(c1cccc2c1cccc2)NC3CCN(C3)c4ccc(cc4)CC(=O)O
Canonical SMILES CACTVS 3.385 C[C@@H](N[C@H]1CCN(C1)c2ccc(CC(O)=O)cc2)c3cccc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](c1cccc2c1cccc2)N[C@H]3CCN(C3)c4ccc(cc4)CC(=O)O

IUPAC InChI

InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1

IUPAC InChI key

RZNUIYPHQFXBAN-XLIONFOSSA-N
H43

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-02

Last modified at

2021-06-11

Status

Released

Obsoleted

Not Assigned