Structural Complex
Chemical ID: BVQ
IUPAC Name: NORPSEUDO-B12
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCC1CC2C3CCC4=[N]3->[Co]35<-[N]6=C(C=C7CCC(=CC1=[N]->32)[N-]->57)CCC6=C4)NCCO[PH](=O)OC1COC(n2cnc3ncncc32)C1
InChI: InChI=1S/C33H40N9O5P.Co/c43-31(35-9-10-46-48(44)47-26-15-32(45-17-26)42-19-37-33-30(42)16-34-18-36-33)8-1-20-11-29-27-7-6-24(40-27)13-23-3-2-21(38-23)12-22-4-5-25(39-22)14-28(20)41-29;/h12-14,16,18-20,26-27,29,32,48H,1-11,15,17H2,(H2,35,38,39,40,41,43);/p-1/t20-,26+,27-,29-,32+;/m1./s1
InChI Key: XKAVYCLWQCZTCR-PLNKZDNJSA-M
Physiochemical Descriptor:
Formula: C57 H82 Co N16 O14 P
Molecular weight: 1305.267
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/C57H83N16O14P.Co/c1-26-42-29(10-13-36(59)76)53(3,4)34(70-42)20-32-28(9-12-35(58)75)55(6,21-39(62)79)48(69-32)27(2)43-30(11-14-37(60)77)56(7,22-40(63)80)57(8,72-43)49-31(19-38(61)78)54(5,47(26)71-49)16-15-41(81)65-17-18-85-88(83,84)87-46-33(23-74)86-52(45(46)82)73-25-68-51-44(73)50(64)66-24-67-51;/h20,24-25,28-31,33,45-46,49,52,74,82H,9-19,21-23H2,1-8H3,(H17,58,59,60,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);/q;+6/p-1/t28-,29-,30-,31+,33-,45-,46-,49-,52+,54-,55+,56+,57+;/m1./s1
InChIKey InChI 1.03 XZMFKDUDYMLUGK-GVNDBXLGSA-M
SMILES_CANONICAL CACTVS 3.385 CC1=C2[C@@H](CCC(N)=O)C(C)(C)C3=CC4=[N@+]5C(=C(C)C6=[N@+]7[C@@](C)([C@H]8[C@H](CC(N)=O)[C@@](C)(CCC(=O)NCCO[P](O)(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc%11ncnc(N)c%10%11)C1=[N@+]8[Co@++]57[N@]23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O
SMILES CACTVS 3.385 CC1=C2[CH](CCC(N)=O)C(C)(C)C3=CC4=[N+]5C(=C(C)C6=[N+]7[C](C)([CH]8[CH](CC(N)=O)[C](C)(CCC(=O)NCCO[P](O)(=O)O[CH]9[CH](O)[CH](O[CH]9CO)n%10cnc%11ncnc(N)c%10%11)C1=[N+]8[Co++]57[N]23)[C](C)(CC(N)=O)[CH]6CCC(N)=O)[C](C)(CC(N)=O)[CH]4CCC(N)=O
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 CC1=C2[C@@]([C@@H](C3=[N+]2[Co@@+2]45N6C(=C3)C([C@@H](C6=C(C7=[N+]4[C@H]([C@@H]([C@@]7(C)CCC(=O)NCCOP(=O)(O)O[C@@H]8[C@H](O[C@@H]([C@@H]8O)n9cnc2c9c(ncn2)N)CO)CC(=O)N)[C@@]2([N+]5=C1[C@H]([C@]2(C)CC(=O)N)CCC(=O)N)C)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N
SMILES OpenEye OEToolkits 1.7.6 CC1=C2C(C(C3=CC4=[N+]5C(=C(C6=[N+]7[Co+2]5(N32)[N+]8=C1C(C(C8C7(C(C6CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NCCOP(=O)(O)OC9C(OC(C9O)n1cnc2c1c(ncn2)N)CO)C)C(C4CCC(=O)N)(C)CC(=O)N)(C)C)CCC(=O)N
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