ISDA: 4GMA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: B1Z

IUPAC Name: Adenosylcobalamin

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=C2CCC3=[N]2->[Co]24([CH-]C5CCC(n6cnc7cncnc76)O5)(<-[N]5=C1CCC5=CC1=[N]->2C(CC1)C1CCC(=C3)[N-]->41)<-[n]1cn(C2CCCO2)c2ccccc21

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C72 H101 Co N18 O17 P

Molecular weight: 1580.590

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C62H90N13O14P.C10H12N5O3.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;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/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);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+1/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1
InChIKey	InChI	1.03	NAGDYSDXWHSJMC-OUCXYWSSSA-M
SMILES_CANONICAL	CACTVS	3.370	C[C@@H]1CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@H]3N\|4=C2C(=C5N\|6=C(C=C7N\|8=C(C(=C9[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]3(C)[N@@]9[Co]\|4\|6\|8(C[C@H]%10O[C@H]([C@H](O)[C@@H]%10O)n%11cnc%12c(N)ncnc%11%12)\|n%13cn([C@H]%14O[C@H](CO)[C@@H](O[P](O)(=O)O1)[C@H]%14O)c%15cc(C)c(C)cc%13%15)C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)C(C)(C)[C@@H]5CCC(N)=O)C
SMILES	CACTVS	3.370	C[CH]1CNC(=O)CC[C]2(C)[CH](CC(N)=O)[CH]3N\|4=C2C(=C5N\|6=C(C=C7N\|8=C(C(=C9[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]3(C)[N]9[Co]\|4\|6\|8(C[CH]%10O[CH]([CH](O)[CH]%10O)n%11cnc%12c(N)ncnc%11%12)\|n%13cn([CH]%14O[CH](CO)[CH](O[P](O)(=O)O1)[CH]%14O)c%15cc(C)c(C)cc%13%15)C)[C](C)(CC(N)=O)[CH]7CCC(N)=O)C(C)(C)[CH]5CCC(N)=O)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc2c(cc1C)N3C=[N]2[Co]456([N]7=C8C(=C9[N]4=C(C=C1[N]5=C(C(=C2N6C(C7C(C8(CCC(=O)NCC(OP(=O)(OC4C(OC3C4O)CO)O)C)C)CC(=O)N)(C(C2CCC(=O)N)(C)CC(=O)N)C)C)C(C1CCC(=O)N)(C)CC(=O)N)C(C9CCC(=O)N)(C)C)C)CC1C(C(C(O1)n1cnc2c1ncnc2N)O)O
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc2c(cc1C)N3C=[N]2[Co]456([N]7=C8C(=C9[N]4=C(C=C1[N]5=C(C(=C2N6C(C7C(C8(CCC(=O)NCC(OP(=O)(OC4C(OC3C4O)CO)O)C)C)CC(=O)N)(C(C2CCC(=O)N)(C)CC(=O)N)C)C)C(C1CCC(=O)N)(C)CC(=O)N)C(C9CCC(=O)N)(C)C)C)CC1C(C(C(O1)n1cnc2c1ncnc2N)O)O

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