Molecule ID: 46931172

IUPAC Name: azanide;3-carboxy-3-hydroxyhexanedioate;iron;sulfanide

Description: The molecule is p-cluster from Mo-independent nitrogenases, deprotonated to pH 7.3. Unfortunately, there are no structures available, and one of the O ligands of Fe has actually not been confirmed (hence the X in the name) It has a role as a cofactor.

SMILES: O=C([O-])CCC(O)(CC(=O)[O-])C(=O)[O-].S.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[NH2-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-]

SELFIES: [O][=C][Branch1][C][O-1][C][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1].[S].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[NH2-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1].[SH1-1]

InChI: InChI=1S/C7H10O7.8Fe.H2N.9H2S/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;10*1H2/q;;;;;;;;;-1;;;;;;;;;/p-11

Molecular Properties:
- Polar Surface Area: 148.0 Ų
- LogP: nan