Chemical Components in the PDB

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7MN : Summary

Code

7MN

One-letter code

X

Molecule name

(Z)-N-[(1E)-1-carboxy-2-(2,3-dihydro-1H-indol-1-yl)ethylidene]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methanaminium

Systematic names

ProgramVersionName
ACDLabs 12.01 (Z)-N-[(1E)-1-carboxy-2-(2,3-dihydro-1H-indol-1-yl)ethylidene]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methanaminium
OpenEye OEToolkits 1.7.0 (E)-[3-[(1S)-2,3-dihydroindol-1-yl]-1-hydroxy-1-oxo-propan-2-ylidene]-[(Z)-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-1H-pyridin-4-ylidene]methyl]azanium

Formula

C19 H23 N3 O7 P

Formal charge

1

Molecular weight

436.376 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC\1=CNC(=C(O)C/1=C/[NH+]=C(/C(=O)O)CN3c2ccccc2CC3)C
SMILES CACTVS 3.370 CC1=C(O)C(=C[NH+]=C(CN2CCc3ccccc23)C(O)=O)C(=CN1)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.0 CC1=C(C(=C[NH+]=C(CN2CCc3c2cccc3)C(=O)O)C(=CN1)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.370 CC1=C(O)\C(=C/[NH+]=C(CN2CCc3ccccc23)C(O)=O)C(=CN1)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC1=C(/C(=C\[NH+]=C(/C[N@@]2CCc3c2cccc3)\C(=O)O)/C(=CN1)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C19H22N3O7P/c1-12-18(23)15(14(8-20-12)11-29-30(26,27)28)9-21-16(19(24)25)10-22-7-6-13-4-2-3-5-17(13)22/h2-5,8-9,20,23H,6-7,10-11H2,1H3,(H,24,25)(H2,26,27,28)/p+1/b15-9-,21-16+

IUPAC InChI key

MAJPVKFOYDGVKD-LNHPUNTFSA-O
7MN

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Amino Acid

Type description

PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2011-01-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned