ISDA: 9VIS

A1ER6
GOL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ER6

IUPAC Name: adenosylcobinamide-GDP

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCC1CC2C3CCC4=[N]3->[Co]35([CH-]C6CCC(n7cnc8cncnc87)O6)<-[N]6=C(C=C7CCC(=[N]->37)C=C1[N-]->52)CCC6=C4)NCCO[PH](=O)O[PH](=O)OCC1CCC(n2cnc3c(=O)[nH]cnc32)O1

InChI: InChI=1S/C34H43N9O8P2.C10H10N4O.Co/c44-30(35-11-12-48-52(46)51-53(47)49-17-26-7-10-31(50-26)43-19-38-32-33(43)36-18-37-34(32)45)9-1-20-13-29-27-8-6-24(41-27)15-23-3-2-21(39-23)14-22-4-5-25(40-22)16-28(20)42-29;1-7-2-3-9(15-7)14-6-13-8-4-11-5-12-10(8)14;/h14-16,18-20,26-27,29,31,52-53H,1-13,17H2,(H3,35,36,37,39,40,41,42,44,45);1,4-7,9H,2-3H2;/q;-1;/p-1/t20-,26+,27-,29-,31-;7-,9-;/m11./s1

InChI Key: LJKFVWZOPNXXPN-DIRGEOPGSA-M

Physiochemical Descriptor:

Formula: C68 H93 Co N21 O21 P2

Molecular weight: 1661.475

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C58H82N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10-11,13-14,19,24-25,28-31,33,45-46,49,52,82-83H,12,15-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+3/p-1/b13-10+,14-11+;;/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1
InChIKey	InChI	1.06	LPFRQNISNASIDF-GNORBUJHSA-M
SMILES_CANONICAL	CACTVS	3.385	C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@]3C1=C(C)C4=NC(=CC5=[N@@+]6C(=C(C)C7=[N@@+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co]36C[C@H]8O[C@H]([C@H](O)[C@@H]8O)n9cnc%10c(N)ncnc9%10)[C@@](C)(CC(N)=O)[C@@H]5/C=C/C(N)=O)C(C)(C)[C@@H]4\C=C\C(N)=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]%11O[C@H]([C@H](O)[C@@H]%11O)n%12cnc%13C(=O)NC(=Nc%12%13)N
SMILES	CACTVS	3.385	C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N]3C1=C(C)C4=NC(=CC5=[N+]6C(=C(C)C7=[N+]([C]2(C)[C](C)(CC(N)=O)[CH]7CCC(N)=O)[Co]36C[CH]8O[CH]([CH](O)[CH]8O)n9cnc%10c(N)ncnc9%10)[C](C)(CC(N)=O)[CH]5C=CC(N)=O)C(C)(C)[CH]4C=CC(N)=O)O[P](O)(=O)O[P](O)(=O)OC[CH]%11O[CH]([CH](O)[CH]%11O)n%12cnc%13C(=O)NC(=Nc%12%13)N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C2[C@@]([C@@H](C3=[N+]2[Co]45(N6[C@H]([C@@H]([C@@](C6=C(C7=[N]4C(=C3)C([C@@H]7/C=C/C(=O)N)(C)C)C)(C)CCC(=O)NC[C@@H](C)OP(=O)(O)OP(=O)(O)OC[C@@H]8[C@H]([C@H]([C@@H](O8)n9cnc2c9N=C(NC2=O)N)O)O)CC(=O)N)[C@@]2([N+]5=C1[C@H]([C@]2(C)CC(=O)N)CCC(=O)N)C)C[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)O)/C=C/C(=O)N)(C)CC(=O)N
SMILES	OpenEye OEToolkits	2.0.7	CC1=C2C(C(C3=[N+]2[Co]45(N6C(C(C(C6=C(C7=[N]4C(=C3)C(C7C=CC(=O)N)(C)C)C)(C)CCC(=O)NCC(C)OP(=O)(O)OP(=O)(O)OCC8C(C(C(O8)n9cnc2c9N=C(NC2=O)N)O)O)CC(=O)N)C2([N+]5=C1C(C2(C)CC(=O)N)CCC(=O)N)C)CC1C(C(C(O1)n1cnc2c1ncnc2N)O)O)C=CC(=O)N)(C)CC(=O)N

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