Chemical Components in the PDB

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BNV : Summary

Code

BNV

One-letter code

X

Molecule name

(12S)-12-methyltetradecanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (12S)-12-methyltetradecanoic acid
OpenEye OEToolkits 2.0.6 (12~{S})-12-methyltetradecanoic acid

Formula

C15 H30 O2

Formal charge

0

Molecular weight

242.397 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(O)(CCCCCCCCCCC(C)CC)=O
SMILES CACTVS 3.385 CC[CH](C)CCCCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCC(C)CCCCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.385 CC[C@H](C)CCCCCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@H](C)CCCCCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/t14-/m0/s1

IUPAC InChI key

XKLJLHAPJBUBNL-AWEZNQCLSA-N
BNV

wwPDB Information

Atom count

47 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-14

Last modified at

2018-11-16

Status

Released

Obsoleted

Not Assigned