Chemical Components in the PDB

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YOP : Summary

Code

YOP

One-letter code

X

Molecule name

3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(5H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(1H)-one
OpenEye OEToolkits 2.0.7 3-[(2~{S})-2-azanyl-3-oxidanyl-propyl]-1~{H}-pyridin-2-one

Formula

C8 H12 N2 O2

Formal charge

0

Molecular weight

168.193 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC=CC=C1CC(N)CO
SMILES CACTVS 3.385 N[CH](CO)CC1=CC=CNC1=O
SMILES OpenEye OEToolkits 2.0.7 C1=CNC(=O)C(=C1)CC(CO)N
Canonical SMILES CACTVS 3.385 N[C@H](CO)CC1=CC=CNC1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1=CNC(=O)C(=C1)C[C@@H](CO)N

IUPAC InChI

InChI=1S/C8H12N2O2/c9-7(5-11)4-6-2-1-3-10-8(6)12/h1-3,7,11H,4-5,9H2,(H,10,12)/t7-/m0/s1

IUPAC InChI key

QZSOIZRKOUQRHW-ZETCQYMHSA-N
YOP

wwPDB Information

Atom count

24 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-17

Last modified at

2024-04-30

Status

Released

Obsoleted

Not Assigned