Structural Complex
Chemical ID: A1MGD
IUPAC Name: concanamycin A
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1/C=C/C=C/CCCCCC/C=C\C=C/C[C@@H](CCCC2C[C@@H](O[C@H]3CCCCO3)CCO2)O1
InChI: InChI=1S/C30H46O5/c31-29-20-13-11-9-7-5-3-1-2-4-6-8-10-12-17-26(34-29)18-16-19-27-25-28(22-24-32-27)35-30-21-14-15-23-33-30/h6,8-13,20,26-28,30H,1-5,7,14-19,21-25H2/b8-6-,11-9+,12-10-,20-13+/t26-,27-,28-,30-/m0/s1
InChI Key: DXTXXCWGBJZART-VZBPQLLNSA-N
Physiochemical Descriptor:
Formula: C46 H75 N O14
Molecular weight: 866.086
Hydrogen Bond Acceptor: 14
Hydrogen Bond Donor: 6
Rotatable Bonds: 11
Heavy Atoms: 61
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},4~{R},6~{R})-6-[(2~{R},4~{R},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S})-4-[(2~{R},3~{S},6~{Z},9~{R},10~{S},11~{S},12~{R},13~{R},14~{E},16~{Z})-11-ethyl-3,17-dimethoxy-7,9,13,15-tetramethyl-10,12-bis(oxidanyl)-18-oxidanylidene-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-oxidanyl-pentan-2-yl]-5-methyl-2-oxidanyl-6-prop-1-enyl-oxan-4-yl]oxy-2-methyl-4-oxidanyl-oxan-3-yl] carbamate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13?,18-15?,24-17-,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,46-/m1/s1
InChIKey InChI 1.06 DJZCTUVALDDONK-CAZRXPRYSA-N
SMILES_CANONICAL CACTVS 3.385 CC[C@H]1[C@@H](O)[C@H](C)C\C(=C/C=C/[C@H](OC)[C@H](OC(=O)/C(=C/C(=C/[C@@H](C)[C@H]1O)C)OC)[C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O[C@H]3C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O3)[C@H](C)[C@H](O2)\C=C/C)C
SMILES CACTVS 3.385 CC[CH]1[CH](O)[CH](C)CC(=CC=C[CH](OC)[CH](OC(=O)C(=CC(=C[CH](C)[CH]1O)C)OC)[CH](C)[CH](O)[CH](C)[C]2(O)C[CH](O[CH]3C[CH](O)[CH](OC(N)=O)[CH](C)O3)[CH](C)[CH](O2)C=CC)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC[C@H]1[C@H]([C@@H](C/C(=C\C=C[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C=CC)C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)OC(=O)N)O)O)O)OC)/C)C)O
SMILES OpenEye OEToolkits 2.0.7 CCC1C(C(CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C=CC)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)C)C)O
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