Chemical Components in the PDB

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SNP : Summary

Code

SNP

One-letter code

X

Molecule name

1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL

Systematic names

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

Formula

C16 H21 N O2

Formal charge

0

Molecular weight

259.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC(CNC(C)C)COc2cccc1ccccc12
SMILES CACTVS 3.341 CC(C)NC[CH](O)COc1cccc2ccccc12
SMILES OpenEye OEToolkits 1.5.0 CC(C)NCC(COc1cccc2c1cccc2)O
Canonical SMILES CACTVS 3.341 CC(C)NC[C@H](O)COc1cccc2ccccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)NC[C@@H](COc1cccc2c1cccc2)O

IUPAC InChI

InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1

IUPAC InChI key

AQHHHDLHHXJYJD-AWEZNQCLSA-N
SNP

wwPDB Information

Atom count

40 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-01-26

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned