Chemical Components in the PDB

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98B : Summary

Code

98B

One-letter code

X

Molecule name

(1S)-1-phenylethanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-1-phenylethanamine
OpenEye OEToolkits 1.9.2 (1S)-1-phenylethanamine

Formula

C8 H11 N

Formal charge

0

Molecular weight

121.18 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(C)c1ccccc1
SMILES CACTVS 3.385 C[CH](N)c1ccccc1
SMILES OpenEye OEToolkits 1.9.2 CC(c1ccccc1)N
Canonical SMILES CACTVS 3.385 C[C@H](N)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H](c1ccccc1)N

IUPAC InChI

InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1

IUPAC InChI key

RQEUFEKYXDPUSK-ZETCQYMHSA-N
98B

wwPDB Information

Atom count

20 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-04

Last modified at

2016-04-01

Status

Released

Obsoleted

Not Assigned