Structural Complex
Chemical ID: J1S
IUPAC Name: (1S,19S) cobalt tetradehydrocorrin
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=C/C2=C/C3=[N]4->[Co@SP2]56<-[N]2=C1/C=c1/cc/c([n-]->51)=C/C1=[N]->6C(C=C1)C4C=C3
InChI: InChI=1S/C19H13N4.Co/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14;/h1-11,18-19H;/q-1;/b12-9-,14-10-,15-11-;/t18-,19-;/m0./s1
InChI Key: RBPOEMWEOLJOCE-QXOLSQBYSA-N
Physiochemical Descriptor:
Formula: C33 H37 Co N4 O4
Molecular weight: 612.604
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 2
Rotatable Bonds: 14
Heavy Atoms: 42
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C33H38N4O4.Co/c1-16-20(5)32(7)33(8)21(6)17(2)27(37-33)14-25-19(4)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)18(3)24(34-28)13-26(16)36-32;/h13-15H,9-12H2,1-8H3,(H3,34,35,36,37,38,39,40,41);/q;+2/p-1/t32-,33-;/m0./s1
InChIKey InChI 1.03 DBXMOQHUTDEXAY-MLGYITDRSA-M
SMILES_CANONICAL CACTVS 3.385 CC1=C(C)[C@]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co+]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C@@]28C)C)C(=C4C)CCC(O)=O
SMILES CACTVS 3.385 CC1=C(C)[C]2(C)N|3=C1C=C4N|5=C(C=c6n7[Co+]|3|5|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C]28C)C)C(=C4C)CCC(O)=O
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 CC1=C([C@]2([C@@]3(C(=C(C4=[N]3[Co+]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)C)C)C
SMILES OpenEye OEToolkits 1.7.6 CC1=C(C2(C3(C(=C(C4=[N]3[Co+]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)C)C)C
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