Structural Complex
Chemical ID: BCB
IUPAC Name: BACTERIOCHLOROPHYLL B
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C=C1Cc2cc3ccc4cc5[n]6->[Mg@+2]7(<-[n]2c1cc1cc2c(c(c6CC5)CC2=O)[n-]->71)<-[n-]34
InChI: InChI=1S/C23H17N4O.Mg/c1-12-6-16-8-14-3-2-13(24-14)7-15-4-5-20(25-15)18-11-22(28)19-9-17(27-23(18)19)10-21(12)26-16;/h2-3,7-10H,1,4-6,11H2,(H-,25,27,28);/q-3;+4/p-1/b15-7-,16-8-,21-10-;
InChI Key: SASHQKQXGYFHIN-CSPTUGQESA-M
Physiochemical Descriptor:
Formula: C55 H72 Mg N4 O6
Molecular weight: 909.488
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 0
Rotatable Bonds: 31
Heavy Atoms: 66
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/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
InChIKey InChI 1.06 QNWPCDKNPGOYNP-DSENBSCCSA-M
SMILES_CANONICAL CACTVS 3.385 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]57[N@]3C2=C19)c(C)c6C(C)=O)[C@H](C)\C4=C/C
SMILES CACTVS 3.385 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]57[N]3C2=C19)c(C)c6C(C)=O)[CH](C)C4=CC
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 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)C1C)C
SMILES OpenEye OEToolkits 2.0.7 CC=C1c2cc3c(c4c5n3[Mg]67[n+]2c(cc8n6c(cc9[n+]7c(c5C(C4=O)C(=O)OC)C(C9C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)c(c8C(=O)C)C)C1C)C
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