ISDA: 9E5O

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BEW

IUPAC Name: ethynyl-pyrene-cobalamin

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCC1CC2C3CCC4=CC5=[N]6->[Co]7(<-[C-]#Cc8ccc9ccc%10cccc%11ccc8c9c%10%11)(<-[N]8=C(C=C6CC5)CCC8=CC1=[N]->72)<-[N-]43)NCCO[PH](=O)OC1COC(n2cnc3ccccc32)C1

InChI: InChI=1S/C35H42N7O5P.C18H9.Co/c43-34(36-13-14-46-48(44)47-28-19-35(45-20-28)42-21-37-30-3-1-2-4-33(30)42)12-5-22-15-32-29-11-10-26(40-29)17-25-7-6-23(38-25)16-24-8-9-27(39-24)18-31(22)41-32;1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14;/h1-4,16-18,21-22,28-29,32,35,48H,5-15,19-20H2,(H2,36,38,39,40,41,43);3-11H;/q;-1;/p-1/t22-,28+,29-,32-,35+;;/m1../s1

InChI Key: WRGYZANOBYBSOC-JKHXNWKCSA-M

Physiochemical Descriptor:

Formula: C80 H98 Co N13 O14 P

Molecular weight: 1555.620

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	[(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-(2-pyren-1-ylethynyl)-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl hydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C62H90N13O14P.C18H9.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);3-11H;/q;;+4/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
InChIKey	InChI	1.06	KCIWFRREJXHRTL-WZHZPDAFSA-M
SMILES_CANONICAL	CACTVS	3.385	C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@+]3=C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@@+]4[Co]36(C#Cc7ccc8ccc9cccc%10ccc7c8c9%10)[N@@]%11C(=C(C)C%12=[N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]%12(C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]2%11C)C)O[P](O)(=O)O[C@H]%13[C@@H](O)[C@H](O[C@@H]%13CO)n%14cnc%15cc(C)c(C)cc%14%15
SMILES	CACTVS	3.385	C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N+]3=C1C(=C4[CH](CCC(N)=O)C(C)(C)C5=[N+]4[Co]36(C#Cc7ccc8ccc9cccc%10ccc7c8c9%10)[N]%11C(=C(C)C%12=[N+]6C(=C5)[CH](CCC(N)=O)[C]%12(C)CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]2%11C)C)O[P](O)(=O)O[CH]%13[CH](O)[CH](O[CH]%13CO)n%14cnc%15cc(C)c(C)cc%14%15
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C7=C(C8=[N+]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4C(=C2[C@H](C1(C)C)CCC(=O)N)C)C#Cc1ccc2ccc3cccc4c3c2c1cc4)[C@H]([C@]8(C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=C(C8=[N+]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4C(=C2C(C1(C)C)CCC(=O)N)C)C#Cc1ccc2ccc3cccc4c3c2c1cc4)C(C8(C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O

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