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2SJ

Summary
Name:N-[(7S)-10-hydroxy-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide
Synonyms:Colchiceine
Formula:C21 H23 N O6
Formal charge:0
Formula weight:385.41 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(7S)-10-hydroxy-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide
OpenEye OEToolkits1.7.6N-[(7S)-1,2,3-trimethoxy-10-oxidanyl-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C3C=C2C(c1c(cc(OC)c(OC)c1OC)CCC2NC(=O)C)=CC=C3O
InChIInChI1.03InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t15-/m0/s1
InChIKeyInChI1.03PRGILOMAMBLWNG-HNNXBMFYSA-N
SMILES_CANONICALCACTVS3.385COc1cc2CC[C@H](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)O
SMILESCACTVS3.385COc1cc2CC[CH](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)O
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(=O)N[C@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)O)OC)OC)OC
SMILESOpenEye OEToolkits1.7.6CC(=O)NC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)O)OC)OC)OC

218500

PDB entries from 2024-04-17

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