Chemical Components in the PDB

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VD6 : Summary

Code

VD6

One-letter code

X

Molecule name

(2R)-1-benzylpiperidine-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-1-benzylpiperidine-2-carboxylic acid
OpenEye OEToolkits 2.0.7 (2~{R})-1-(phenylmethyl)piperidine-2-carboxylic acid

Formula

C13 H17 N O2

Formal charge

0

Molecular weight

219.28 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1CCCCN1Cc1ccccc1
SMILES CACTVS 3.385 OC(=O)[CH]1CCCCN1Cc2ccccc2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CN2CCCCC2C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1CCCCN1Cc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CN2CCCC[C@@H]2C(=O)O

IUPAC InChI

InChI=1S/C13H17NO2/c15-13(16)12-8-4-5-9-14(12)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,15,16)/t12-/m1/s1

IUPAC InChI key

FEUCBQVXYVZGCM-GFCCVEGCSA-N
VD6

wwPDB Information

Atom count

33 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-29

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned