ISDA: 3AEK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: PMR

IUPAC Name: Protochlorophyllide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1Cc2c3c1cc1cc4[n]5->[Mg@+2]6(<-[n]7c(cc8ccc(cc5C=C4)[n-]->68)C=Cc27)<-[n-]13

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: C35 H32 Mg N4 O5

Molecular weight: 612.957

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 12

Heavy Atoms: 45

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+4/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1
InChIKey	InChI	1.06	ZHFORNQMLKGQNN-KKNVGXODSA-L
SMILES_CANONICAL	CACTVS	3.385	CCC1=C(C)C2=[N@+]3C1=Cc4n5c6C(=C7C(=C(C)C8=[N@+]7[Mg]35[N@]9C(=C8)C(=C(C=C)C9=C2)C)CCC(O)=O)[C@@H](C(=O)OC)C(=O)c6c4C
SMILES	CACTVS	3.385	CCC1=C(C)C2=[N+]3C1=Cc4n5c6C(=C7C(=C(C)C8=[N+]7[Mg]35[N]9C(=C8)C(=C(C=C)C9=C2)C)CCC(O)=O)[CH](C(=O)OC)C(=O)c6c4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(=C9CCC(=O)O)C)[C@H](C(=O)c8c7C)C(=O)OC)C)C=C)C
SMILES	OpenEye OEToolkits	2.0.7	CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(=C9CCC(=O)O)C)C(C(=O)c8c7C)C(=O)OC)C)C=C)C

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