Structural Complex
Chemical ID: KC1
IUPAC Name: Chlorophyll c1
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1Cc2c3[n]4->[Mg@@+2]56<-[n]7c(cc8cc1c2[n-]->58)C=Cc7cc1ccc(cc4C=C3)[n-]->61
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 H30 Mg N4 O5
Molecular weight: 610.941
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 11
Heavy Atoms: 45
Systematic name
Program Version Descriptor
ACDLabs 12.01 (2E)-3-[(21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3,4-didehydrophorbin-3-yl-kappa~2~N~23~,N~25~]prop-2-enoato(2-)magnesium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 N16C=3C(=C(C1=CC=7C(=C(C(=Cc2n(c5c(c2C)C(C(C(=O)OC)C5=C4C(=C(C(C=3)=N4)C)\C=C\C(=O)O)=O)[Mg]6)N=7)CC)C)\C=C)C
InChI InChI 1.03 InChI=1S/C35H32N4O5.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;/h8,10-14,31H,1,9H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b11-10+,22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1
InChIKey InChI 1.03 DGNIJJSSARBJSH-QIEHNWLWSA-L
SMILES_CANONICAL CACTVS 3.385 CCC\1=C(C)C/2=NC\1=C\c3n4[Mg][N@]/5\C(=C/C6=NC(=C\7[C@@H](C(=O)OC)C(=O)c(c3C)c4\7)/C(=C6C)/C=C/C(O)=O)C(=C(C=C)C/5=C/2)C
SMILES CACTVS 3.385 CCC1=C(C)C2=NC1=Cc3n4[Mg][N]5C(=CC6=NC(=C7[CH](C(=O)OC)C(=O)c(c3C)c47)C(=C6C)C=CC(O)=O)C(=C(C=C)C5=C2)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 CCC\1=C(c2/cc\3/c(c(c4/n3[Mg]n5c(/cc1\n2)c(c6c5/c(c/7\nc(\c4)C(=C7/C=C/C(=O)O)C)/[C@H](C6=O)C(=O)OC)C)C)C=C)C
SMILES OpenEye OEToolkits 2.0.6 CCC1=C(c2cc3c(c(c4n3[Mg]n5c(cc1n2)c(c6c5c(c7nc(c4)C(=C7C=CC(=O)O)C)C(C6=O)C(=O)OC)C)C)C=C)C
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