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SummaryGeometryRelated PDB entries

A1B91

Summary
Name:7-nitro-N-[2-(2-{[(3P)-3-(1H-pyrrolo[2,3-c]pyridin-1-yl)isoquinolin-7-yl]oxy}ethoxy)ethyl]-2,1,3-benzoxadiazol-4-amine
Formula:C26 H21 N7 O5
Formal charge:0
Formula weight:511.489 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.527-nitro-N-[2-(2-{[(3P)-3-(1H-pyrrolo[2,3-c]pyridin-1-yl)isoquinolin-7-yl]oxy}ethoxy)ethyl]-2,1,3-benzoxadiazol-4-amine
OpenEye OEToolkits3.1.0.04-nitro-~{N}-[2-[2-(3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-7-yl)oxyethoxy]ethyl]-2,1,3-benzoxadiazol-7-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52[O-][N+](=O)c1ccc(NCCOCCOc2cc3cnc(cc3cc2)n2ccc3ccncc32)c2nonc12
InChIInChI1.06InChI=1S/C26H21N7O5/c34-33(35)22-4-3-21(25-26(22)31-38-30-25)28-8-10-36-11-12-37-20-2-1-18-14-24(29-15-19(18)13-20)32-9-6-17-5-7-27-16-23(17)32/h1-7,9,13-16,28H,8,10-12H2
InChIKeyInChI1.06KMCVVSQCRQPMQB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385[O-][N+](=O)c1ccc(NCCOCCOc2ccc3cc(ncc3c2)n4ccc5ccncc45)c6nonc16
SMILESCACTVS3.385[O-][N+](=O)c1ccc(NCCOCCOc2ccc3cc(ncc3c2)n4ccc5ccncc45)c6nonc16
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1cc(cc2c1cc(nc2)n3ccc4c3cncc4)OCCOCCNc5ccc(c6c5non6)[N+](=O)[O-]
SMILESOpenEye OEToolkits3.1.0.0c1cc(cc2c1cc(nc2)n3ccc4c3cncc4)OCCOCCNc5ccc(c6c5non6)[N+](=O)[O-]

254227

PDB entries from 2026-05-27

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