Structural Complex
Chemical ID: A1JUE
IUPAC Name: Lurbinectedin
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1OC[C@H]2c3c(ccc4c3OCO4)[C@@H](SC[C@]13NCCc1c3[nH]c3ccccc13)[C@H]1[C@@H]3N[C@@H](Cc4ccccc43)CN12
InChI: InChI=1S/C34H32N4O4S/c39-33-34(32-22(11-12-35-34)21-7-3-4-8-24(21)37-32)16-43-31-23-9-10-26-30(42-17-41-26)27(23)25(15-40-33)38-14-19-13-18-5-1-2-6-20(18)28(36-19)29(31)38/h1-10,19,25,28-29,31,35-37H,11-17H2/t19-,25+,28+,29+,31-,34+/m0/s1
InChI Key: GSSJIBLUTINAKG-PJCVMCECSA-N
Physiochemical Descriptor:
Formula: C41 H44 N4 O10 S
Molecular weight: 784.874
Hydrogen Bond Acceptor: 14
Hydrogen Bond Donor: 4
Rotatable Bonds: 11
Heavy Atoms: 56
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C41H44N4O10S/c1-17-11-20-12-25-39(48)45-26-14-52-40(49)41(38-22(9-10-42-41)23-13-21(50-5)7-8-24(23)43-38)15-56-37(31(45)30(44(25)4)27(20)32(47)33(17)51-6)29-28(26)36-35(53-16-54-36)18(2)34(29)55-19(3)46/h7-8,11,13,25-26,30-31,37,39,42-43,47-48H,9-10,12,14-16H2,1-6H3/t25-,26-,30+,31+,37+,39-,41+/m0/s1
InChIKey InChI 1.06 YDDMIZRDDREKEP-HWTBNCOESA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc2[nH]c3c(CCN[C@]34CS[C@H]5[C@H]6[C@@H]7N(C)[C@@H](Cc8cc(C)c(OC)c(O)c78)[C@H](O)N6[C@@H](COC4=O)c9c%10OCOc%10c(C)c(OC(C)=O)c59)c2c1
SMILES CACTVS 3.385 COc1ccc2[nH]c3c(CCN[C]34CS[CH]5[CH]6[CH]7N(C)[CH](Cc8cc(C)c(OC)c(O)c78)[CH](O)N6[CH](COC4=O)c9c%10OCOc%10c(C)c(OC(C)=O)c59)c2c1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1cc2c(c(c1OC)O)[C@@H]3[C@@H]4[C@H]5c6c(c7c(c(c6OC(=O)C)C)OCO7)[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)c9c(c1cc(ccc1[nH]9)OC)CCN8
SMILES OpenEye OEToolkits 2.0.7 Cc1cc2c(c(c1OC)O)C3C4C5c6c(c7c(c(c6OC(=O)C)C)OCO7)C(N4C(C(C2)N3C)O)COC(=O)C8(CS5)c9c(c1cc(ccc1[nH]9)OC)CCN8
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