Chemical Components in the PDB

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Y1R : Summary

Code

Y1R

One-letter code

X

Molecule name

(1S)-1-(1H-pyrazol-5-yl)ethan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-1-(1H-pyrazol-5-yl)ethan-1-ol
OpenEye OEToolkits 2.0.7 (1~{S})-1-(1~{H}-pyrazol-5-yl)ethanol

Formula

C5 H8 N2 O

Formal charge

0

Molecular weight

112.13 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(O)c1ccn[NH]1
SMILES CACTVS 3.385 C[CH](O)c1[nH]ncc1
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccn[nH]1)O
Canonical SMILES CACTVS 3.385 C[C@H](O)c1[nH]ncc1
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1ccn[nH]1)O

IUPAC InChI

InChI=1S/C5H8N2O/c1-4(8)5-2-3-6-7-5/h2-4,8H,1H3,(H,6,7)/t4-/m0/s1

IUPAC InChI key

CABHXTNYNGUYFF-BYPYZUCNSA-N
Y1R

wwPDB Information

Atom count

16 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-11-14

Last modified at

2024-02-09

Status

Released

Obsoleted

Not Assigned