Chemical Components in the PDB

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MFD : Summary

Code

MFD

One-letter code

X

Molecule name

(2S,3S,8S,9S)-3-AMINO-9-METHOXY-2,6,8-TRIMETHYL-10-PHENYLDECA-4,6-DIENOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3S,4E,6E,8R,9R)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
OpenEye OEToolkits 1.5.0 (2S,3S,4E,6E,8R,9R)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyl-deca-4,6-dienoic acid

Formula

C20 H29 N O3

Formal charge

0

Molecular weight

331.449 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(C)C(N)/C=C/C(=C/C(C(OC)Cc1ccccc1)C)C
SMILES CACTVS 3.341 CO[CH](Cc1ccccc1)[CH](C)C=C(C)C=C[CH](N)[CH](C)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C=C(C)C=CC(C(C)C(=O)O)N)C(Cc1ccccc1)OC
Canonical SMILES CACTVS 3.341 CO[C@H](Cc1ccccc1)[C@H](C)\C=C(C)\C=C\[C@H](N)[C@H](C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](\C=C(/C)\C=C\[C@@H]([C@H](C)C(=O)O)N)[C@@H](Cc1ccccc1)OC

IUPAC InChI

InChI=1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12+/t15-,16+,18+,19-/m1/s1

IUPAC InChI key

HJVCHYDYCYBBQX-AWKNMOFVSA-N
MFD

wwPDB Information

Atom count

53 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-08-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned