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SummaryGeometryRelated PDB entries

2H4

Summary
Name:(1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Formula:C16 H17 N O4
Formal charge:0
Formula weight:287.31 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
OpenEye OEToolkits1.9.2(1S)-1-[[3,4-bis(oxidanyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Oc1ccc(cc1O)CC3c2c(cc(O)c(O)c2)CCN3
InChIInChI1.03InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m0/s1
InChIKeyInChI1.03ABXZOXDTHTTZJW-LBPRGKRZSA-N
SMILES_CANONICALCACTVS3.385Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1O
SMILESCACTVS3.385Oc1ccc(C[CH]2NCCc3cc(O)c(O)cc23)cc1O
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(c(cc1C[C@H]2c3cc(c(cc3CCN2)O)O)O)O
SMILESOpenEye OEToolkits1.9.2c1cc(c(cc1CC2c3cc(c(cc3CCN2)O)O)O)O

218853

PDB entries from 2024-04-24

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