PDB Chemical Component BCB

Experimental Model

Chemical Description

Name BACTERIOCHLOROPHYLL B
Formula C55 H72 Mg N4 O6
Formal charge 2
Molecular weight 909.488 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 138
Chiral atom count 5
Chiral atoms C2A C3A CBD C8 C13
Bond count 146
Aromatic bond count 22

Chemical Descriptors

Stereo SMILES (CACTVS) COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=[N+]5C(=Cc6n7c(C=C8[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C9=[N+]8[Mg]57N3C2=C19)c(C)c6C(C)=O)[C@H](C)\C4=C/C
SMILES (CACTVS) COC(=O)[CH]1C(=O)C2=C(C)C3=CC4=[N+]5C(=Cc6n7c(C=C8[CH](C)[CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C9=[N+]8[Mg]57N3C2=C19)c(C)c6C(C)=O)[CH](C)C4=CC
Stereo SMILES (OpenEye) C\C=C/1\c2cc3c(c4c5n3[Mg]67[n+]2c(cc8n6c(cc9[n+]7c(c5[C@H](C4=O)C(=O)OC)[C@H]([C@@H]9C)CCC(=O)OC\C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c(c8C(=O)C)C)[C@@H]1C)C
InChI descriptor InChI=1/C55H73N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,25,27-32,34-35,40,51H,14-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+4/p-1/b33-25+,39-13+;/t31-,32-,34-,35+,40+,51-;/m1./s1/fC55H72N4O6.Mg/q-2;m/b33-25+,39-13+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-;/rC55H72MgN4O6/c1-13-39-34(7)41-29-46-48(38(11)61)36(9)43-27-42-35(8)40(23-24-47(62)66-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3)52-50-51(55(64)65-12)54(63)49-37(10)44-28-45(39)57(41)56(58(43)46,59(42)52)60(44)53(49)50/h13,25,27-32,34-35,40,51H,14-24,26H2,1-12H3/q+2/b33-25+,39-13+/t31-,32-,34-,35+,40+,51-/m1/s1
InChIKey descriptor QNWPCDKNPGOYNP-LQPBATPMDK

Status Information

Last modified 2008-10-14
Created 1999-07-08
Release status REL
Model PDB code 3PRC
Processing site EBI