PDB Chemical Component PFC

Experimental Model

Chemical Description

Name PHENYLFERRICROCIN-IRON
Formula C34 H48 Fe N9 O12
Formal charge 0
Molecular weight 830.643 g/mol
Component type NON-POLYMER
Ambiguous Chemistry Warning The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical features

Atom count 104
Chiral atom count 4
Chiral atoms C10 C11 C13 C16
Bond count 110
Aromatic bond count 6

Chemical Descriptors

Stereo SMILES (CACTVS) CC1=O|[Fe]2|345|O=C(C)N(CCC[C@@H]6NC(=O)[C@H](CCCN(O2)C(=O|3)C)NC(=O)[C@H](CCCN1O4)NC(=O)CNC(=O)[C@@H](Cc7ccccc7)NC(=O)CNC6=O)O5
SMILES (CACTVS) CC1=O|[Fe]2|345|O=C(C)N(CCC[CH]6NC(=O)[CH](CCCN(O2)C(=O|3)C)NC(=O)[CH](CCCN1O4)NC(=O)CNC(=O)[CH](Cc7ccccc7)NC(=O)CNC6=O)O5
Stereo SMILES (OpenEye) CC1=O[Fe]2345O=C(N(O2)CCC[C@H]6C(=O)NCC(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](CCCN1O3)C(=O)N[C@@H](CCCN(O4)C(=O5)C)C(=O)N6)Cc7ccccc7)C
InChI descriptor InChI=1/C34H48N9O12.Fe/c1-21(44)41(53)15-7-12-25-31(49)35-20-30(48)38-28(18-24-10-5-4-6-11-24)32(50)36-19-29(47)37-26(13-8-16-42(54)22(2)45)33(51)40-27(34(52)39-25)14-9-17-43(55)23(3)46;/h4-6,10-11,25-28H,7-9,12-20H2,1-3H3,(H,35,49)(H,36,50)(H,37,47)(H,38,48)(H,39,52)(H,40,51);/q-3;+3/t25-,26-,27-,28+;/m0./s1/f/h35-40H;/rC34H48FeN9O12/c1-21-42-15-7-12-25-31(47)36-20-30(46)39-28(18-24-10-5-4-6-11-24)32(48)37-19-29(45)38-26-13-8-16-43-22(2)52-35(51-21,54-42,55-43)53-23(3)44(56-35)17-9-14-27(34(50)40-25)41-33(26)49/h4-6,10-11,25-28H,7-9,12-20H2,1-3H3,(H,36,47)(H,37,48)(H,38,45)(H,39,46)(H,40,50)(H,41,49)/t25-,26-,27-,28+/m0/s1/f/h36-41H
InChIKey descriptor CYHYTMBFIKKRSE-HKORQGNMDA

Status Information

Last modified 2008-10-14
Created 1999-07-12
Release status REL
Model PDB code 1QJQ
Processing site EBI