Chemical Components in the PDB

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D4V : Summary

Code

D4V

One-letter code

X

Molecule name

3-methylpyridin-2-ol

Synonyms

(R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHYL]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methylpyridin-2-ol
OpenEye OEToolkits 2.0.6 3-methylpyridin-2-ol

Formula

C6 H7 N O

Formal charge

0

Molecular weight

109.126 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1nc(O)c(cc1)C
SMILES CACTVS 3.385 Cc1cccnc1O
SMILES OpenEye OEToolkits 2.0.6 Cc1cccnc1O
Canonical SMILES CACTVS 3.385 Cc1cccnc1O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccnc1O

IUPAC InChI

InChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)

IUPAC InChI key

MVKDNXIKAWKCCS-UHFFFAOYSA-N
D4V

wwPDB Information

Atom count

15 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned