ISDA: 5V8K

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: GB0

IUPAC Name: Bacteriochlorophyll g'

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1Cc2c3[n]4->[Mg@+2]56<-[n]7c(cc8ccc2[n-]->58)C=Cc7cc2ccc(cc4C=C13)[n-]->62

InChI: InChI=1S/C22H13N4O.Mg/c27-21-11-18-20-6-5-16(25-20)8-14-2-1-12(23-14)7-13-3-4-15(24-13)9-17-10-19(21)22(18)26-17;/h1-10H,11H2,(H-3,23,24,25,26,27);/q-3;+4/p-1/b12-7-,13-7-,14-8-,15-9-,16-8-,17-9-,20-18-;

InChI Key: DUNOOGKTSNTMPY-WTHYDOJVSA-M

Physiochemical Descriptor:

Formula: C50 H58 Mg N4 O5

Molecular weight: 819.324

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 0

Rotatable Bonds: 25

Heavy Atoms: 60

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	[methyl 9,14-diethyl-4,8,13,18-tetramethyl-20-oxo-3-{3-oxo-3-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]propyl}-3,4,23,25-tetradehydro-24,26-dihydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(\C=C(/C)CC\C=C(\CC\C=C(/C)C)C)OC(CCC=4C5=C2C1=N7C(C(=C1C(C2C(=O)OC)=O)C)=Cc9c(c(c8C=C3N6=C(C(=C3CC)C)C=C(C=4C)N5[Mg]67n89)C)CC)=O
InChI	InChI	1.03	InChI=1S/C50H59N4O5.Mg/c1-12-34-30(7)37-24-39-32(9)36(20-21-43(55)59-23-22-29(6)19-15-18-28(5)17-14-16-27(3)4)47(53-39)45-46(50(57)58-11)49(56)44-33(10)40(54-48(44)45)26-42-35(13-2)31(8)38(52-42)25-41(34)51-37;/h16,18,22,24-26,46H,12-15,17,19-21,23H2,1-11H3,(H-,51,52,53,54,56);/q-1;+2/p-1/b28-18+,29-22+,37-24-,38-25-,39-24-,40-26-,41-25-,42-26-,47-45-;/t46-;/m0./s1
InChIKey	InChI	1.03	LRFAKGNZCOQNAG-QUMYBLOASA-M
SMILES_CANONICAL	CACTVS	3.385	CCC1=C(C)C2=NC1=Cc3n4[Mg][N@@]5C(=C2)C(=C(CCC(=O)OC\C=C(/C)CC\C=C(C)\CCC=C(C)C)C5=C6[C@H](C(=O)OC)C(=O)C7=C(C)C(=Cc4c(CC)c3C)N=C67)C
SMILES	CACTVS	3.385	CCC1=C(C)C2=NC1=Cc3n4[Mg][N]5C(=C2)C(=C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C5=C6[CH](C(=O)OC)C(=O)C7=C(C)C(=Cc4c(CC)c3C)N=C67)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCc1c(c2n3c1C=C4C(=C5C(=O)[C@H](C6=C7C(=C(C8=CC9=[N]([Mg]3(N87)[N]4=C65)C(=C2)C(=C9C)CC)C)CCC(=O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(=O)OC)C)C
SMILES	OpenEye OEToolkits	2.0.6	CCc1c(c2n3c1C=C4C(=C5C(=O)C(C6=C7C(=C(C8=CC9=[N]([Mg]3(N87)[N]4=C65)C(=C2)C(=C9C)CC)C)CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)OC)C)C

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