Chemical Components in the PDB

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CVD : Summary

Code

CVD

One-letter code

X

Molecule name

(2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL

Synonyms

CARVEDILOL

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol
OpenEye OEToolkits 1.7.6 (2S)-1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol

Formula

C24 H26 N2 O4

Formal charge

0

Molecular weight

406.474 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c4ccccc4OCCNCC(O)COc3cccc2c3c1c(cccc1)n2)C
SMILES CACTVS 3.370 COc1ccccc1OCCNC[CH](O)COc2cccc3[nH]c4ccccc4c23
SMILES OpenEye OEToolkits 1.7.6 COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
Canonical SMILES CACTVS 3.370 COc1ccccc1OCCNC[C@H](O)COc2cccc3[nH]c4ccccc4c23
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccccc1OCCNC[C@@H](COc2cccc3c2c4ccccc4[nH]3)O

IUPAC InChI

InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1

IUPAC InChI key

OGHNVEJMJSYVRP-KRWDZBQOSA-N
CVD

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-12

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned