Chemical Components in the PDB

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MHI : Summary

Code

MHI

One-letter code

X

Molecule name

L-ALA-GAMMA-D-GLU-MESO-DIAMINOPIMELIC ACID

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]heptanedioic acid

Formula

C15 H26 N4 O8

Formal charge

0

Molecular weight

390.389 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 C[CH](N)C(=O)N[CH](CCC(=O)N[CH](CCC[CH](N)C(O)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.6.1 CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)O)C(=O)O)N
Canonical SMILES CACTVS 3.352 C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)O)C(=O)O)N

IUPAC InChI

InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t7-,8+,9-,10+/m0/s1

IUPAC InChI key

FMNCPUGORYYCEM-QCLAVDOMSA-N

Has sub-components

 ALA , DGL , API
MHI

wwPDB Information

Atom count

53 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-12-14

Last modified at

2011-07-01

Status

Released

Obsoleted

Not Assigned