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SummaryGeometryRelated PDB entries

V1G

Summary
Name:(1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide
Formula:C28 H27 F2 N5 O4
Formal charge:0
Formula weight:535.542 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide
OpenEye OEToolkits2.0.7(1~{S},2~{S})-~{N}-[5-[2-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-3-(hydroxymethyl)pyridin-4-yl]-1-methyl-2-oxidanylidene-pyridin-3-yl]-2-fluoranyl-cyclopropane-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(c4cc(F)c5C(=O)N(c3c(c(C=2C=C(NC(=O)C1C(C1)F)C(=O)N(C=2)C)ccn3)CO)N=Cc5c4)(C)C
InChIInChI1.03InChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20+/m1/s1
InChIKeyInChI1.03SEGFWFQHVPYNMS-QUCCMNQESA-N
SMILES_CANONICALCACTVS3.385CN1C=C(C=C(NC(=O)[C@@H]2C[C@@H]2F)C1=O)c3ccnc(N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)c3CO
SMILESCACTVS3.385CN1C=C(C=C(NC(=O)[CH]2C[CH]2F)C1=O)c3ccnc(N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)c3CO
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(ccn3)C4=CN(C(=O)C(=C4)NC(=O)[C@@H]5C[C@@H]5F)C)CO
SMILESOpenEye OEToolkits2.0.7CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(ccn3)C4=CN(C(=O)C(=C4)NC(=O)C5CC5F)C)CO

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PDB entries from 2024-05-01

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