Chemical Components in the PDB

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CAU : Summary

Code

CAU

One-letter code

X

Molecule name

(2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol

Synonyms

(S)-Carazolol

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-1-(9H-carbazol-4-yloxy)-3-[(1-methylethyl)amino]propan-2-ol
OpenEye OEToolkits 1.5.0 (2S)-1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol

Formula

C18 H22 N2 O2

Formal charge

0

Molecular weight

298.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC(CNC(C)C)COc3cccc2c3c1c(cccc1)n2
SMILES CACTVS 3.341 CC(C)NC[CH](O)COc1cccc2[nH]c3ccccc3c12
SMILES OpenEye OEToolkits 1.5.0 CC(C)NCC(COc1cccc2c1c3ccccc3[nH]2)O
Canonical SMILES CACTVS 3.341 CC(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)NC[C@@H](COc1cccc2c1c3ccccc3[nH]2)O

IUPAC InChI

InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/t13-/m0/s1

IUPAC InChI key

BQXQGZPYHWWCEB-ZDUSSCGKSA-N
CAU

wwPDB Information

Atom count

44 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-10

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned