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- ChemComp-4JF: (1R,1'R,2S,2'S,3R,3'R,5aR,10aR,11a'S)-2'-[(2,6-dideoxy-3-O-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4JF
NameName: (1R,1'R,2S,2'S,3R,3'R,5aR,10aR,11a'S)-2'-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-2,2'-diethyl-11,11
Synonyms: Lomaiviticin A

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Chemical information

Composition
Formula: C68H90N6O24 / Number of atoms: 188 / Formula weight: 1375.468 / Formal charge: 0
Others

2n96

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4JF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2N96
History
Create componentMar 18, 2016
Initial releaseJun 1, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c2c(c1C(C=%12C(C(c1c(c2)O)=O)=C4C(C(OC3OC(C(C(C3)O)N(C)C)C)C(C(C4=O)C5C(=O)C=8C(C(C5(CC)OC6CC(OC)C(C(C)O6)O)OC7CC(C(C(O7)C)N(C)C)O)=C(C9C=8C(=O)C%10C(=CCC(=C%10C9=O)O)O)NN)(CC)OC%11OC(C)C(C(C%11)OC)O)C=%12NN)=O)O
CACTVS 3.385CC[C]1(O[CH]2C[CH](OC)[CH](O)[CH](C)O2)[CH](O[CH]3C[CH](O)[CH]([CH](C)O3)N(C)C)[CH]4C(=C5C(=O)c6c(O)ccc(O)c6C(=O)C5=C4C(=O)[CH]1[CH]7C(=O)C8=C9[CH](C(=O)C%10=C(O)CC=C(O)[CH]%10C9=O)C(=C8[CH](O[CH]%11C[CH](O)[CH]([CH](C)O%11)N(C)C)[C]7(CC)O[CH]%12C[CH](OC)[CH](O)[CH](C)O%12)NN)NN
OpenEye OEToolkits 1.7.6CCC1(C(C(=O)C2=C3C(=O)c4c(ccc(c4C(=O)C3=C(C2C1OC5CC(C(C(O5)C)N(C)C)O)NN)O)O)C6C(=O)C7=C8C(C(=C7C(C6(CC)OC9CC(C(C(O9)C)O)OC)OC1CC(C(C(O1)C)N(C)C)O)NN)C(=O)C1=C(CC=C(C1C8=O)O)O)OC1CC(C(C(O1)C)O)OC

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SMILES CANONICAL

CACTVS 3.385CC[C@@]1(O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@H](O[C@@H]3C[C@H](O)[C@H]([C@H](C)O3)N(C)C)[C@@H]4C(=C5C(=O)c6c(O)ccc(O)c6C(=O)C5=C4C(=O)[C@@H]1[C@H]7C(=O)C8=C9[C@@H](C(=O)C%10=C(O)CC=C(O)[C@@H]%10C9=O)C(=C8[C@@H](O[C@@H]%11C[C@H](O)[C@H]([C@H](C)O%11)N(C)C)[C@@]7(CC)O[C@H]%12C[C@H](OC)[C@@H](O)[C@H](C)O%12)NN)NN
OpenEye OEToolkits 1.7.6CC[C@@]1([C@H](C(=O)C2=C3C(=O)c4c(ccc(c4C(=O)C3=C(C2[C@H]1O[C@@H]5C[C@@H]([C@H]([C@@H](O5)C)N(C)C)O)NN)O)O)[C@H]6C(=O)C7=C8C(C(=C7[C@H]([C@@]6(CC)O[C@H]9C[C@@H]([C@H]([C@@H](O9)C)O)OC)O[C@@H]1C[C@@H]([C@H]([C@@H](O1)C)N(C)C)O)NN)C(=O)C1=C(CC=C(C1C8=O)O)O)O[C@H]1C[C@@H]([C@H]([C@@H](O1)C)O)OC

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InChI

InChI 1.03InChI=1S/C68H90N6O24/c1-13-67(97-37-21-33(89-11)57(81)25(5)93-37)51(63(87)45-43-47(61(85)41-29(77)17-15-27(75)39(41)59(43)83)53(71-69)49(45)65(67)95-35-19-31(79)55(73(7)8)23(3)91-35)52-64(88)46-44-48(62(86)42-30(78)18-16-28(76)40(42)60(44)84)54(72-70)50(46)66(96-36-20-32(80)56(74(9)10)24(4)92-36)68(52,14-2)98-38-22-34(90-12)58(82)26(6)94-38/h15-17,23-26,31-38,40,48-49,51-52,55-58,65-66,71-72,75-82H,13-14,18-22,69-70H2,1-12H3/t23-,24-,25-,26-,31-,32-,33-,34-,35+,36+,37-,38-,40-,48+,49-,51-,52-,55-,56-,57-,58-,65+,66+,67-,68-/m0/s1

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InChIKey

InChI 1.03TTYVEDUKUXXBDV-HRGUNLHYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,1'R,2S,2'S,3R,3'R,5aR,10aR,11a'S)-2'-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-2,2'-diethyl-11,11'-dihydrazinyl-6,6',9,9'-tetrahydroxy-4,4',5,5',10,10'-hexaoxo-1,1'-bis{[2,4,6-trideoxy-4-(dimethylamino)-beta-L-arabino-hexopyranosyl]oxy}[2,2',3,3',4,4',5,5',5a,8,10,10',10a,11a'-tetradecahydro-1H,1'H-[3,3'-bibenzo[b]fluorene]]-2-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside
OpenEye OEToolkits 1.7.6(1R,2S,3R)-11-diazanyl-3-[(1R,2S,3R)-11-diazanyl-1-[(2R,4S,5R,6S)-5-(dimethylamino)-6-methyl-4-oxidanyl-oxan-2-yl]oxy-2-ethyl-2-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6,9-bis(oxidanyl)-4,5,10-tris(oxidanylidene)-3,5a,8,10a-tetrahydro-1H-benzo[b]fluoren-3-yl]-1-[(2R,4S,5R,6S)-5-(dimethylamino)-6-methyl-4-oxidanyl-oxan-2-yl]oxy-2-ethyl-2-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6,9-bis(oxidanyl)-3,11a-dihydro-1H-benzo[b]fluorene-4,5,10-trione

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PDB entries

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PDB-2n96:
An unexpected mode of small molecule DNA binding provides the structural basis for DNA cleavage by the potent antiproliferative agent (-)-lomaiviticin A

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