Chemical Components in the PDB

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1XY : Summary

Code

1XY

One-letter code

X

Molecule name

(4R)-3,4-dihydro-2H-chromen-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-3,4-dihydro-2H-chromen-4-amine
OpenEye OEToolkits 1.7.6 (4R)-3,4-dihydro-2H-chromen-4-amine

Formula

C9 H11 N O

Formal charge

0

Molecular weight

149.19 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O2c1ccccc1C(N)CC2
SMILES CACTVS 3.385 N[CH]1CCOc2ccccc12
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(CCO2)N
Canonical SMILES CACTVS 3.385 N[C@@H]1CCOc2ccccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)[C@@H](CCO2)N

IUPAC InChI

InChI=1S/C9H11NO/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8H,5-6,10H2/t8-/m1/s1

IUPAC InChI key

LCOFMNJNNXWKOC-MRVPVSSYSA-N

Is part of

1AQ , 1Y0 , 1YH
1XY

wwPDB Information

Atom count

22 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-30

Last modified at

2013-08-02

Status

Released

Obsoleted

Not Assigned