Chemical Components in the PDB

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V8W : Summary

Code

V8W

One-letter code

X

Molecule name

(R)-azanyl-[(2S)-pyrrolidin-2-yl]methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 (R)-amino[(2S)-pyrrolidin-2-yl]methanol
OpenEye OEToolkits 1.9.2 (R)-azanyl-[(2S)-pyrrolidin-2-yl]methanol

Formula

C5 H12 N2 O

Formal charge

0

Molecular weight

116.162 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(N)C1NCCC1
SMILES CACTVS 3.385 N[CH](O)[CH]1CCCN1
SMILES OpenEye OEToolkits 1.9.2 C1CC(NC1)C(N)O
Canonical SMILES CACTVS 3.385 N[C@H](O)[C@@H]1CCCN1
Canonical SMILES OpenEye OEToolkits 1.9.2 C1C[C@H](NC1)[C@H](N)O

IUPAC InChI

InChI=1S/C5H12N2O/c6-5(8)4-2-1-3-7-4/h4-5,7-8H,1-3,6H2/t4-,5+/m0/s1

IUPAC InChI key

ZLLTUYBXZZQUBK-CRCLSJGQSA-N

Is part of

JKT
V8W

wwPDB Information

Atom count

20 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-23

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned