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SummaryGeometryRelated PDB entries

806

Summary
Name:7-[[2-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-9H-CARBOZOL-9-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID
Synonyms:ZK-806450
Formula:C31 H31 N5 O
Formal charge:0
Formula weight:489.611 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.047-{[2-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-9H-carbazol-9-yl]methyl}naphthalene-2-carboximidamide
OpenEye OEToolkits1.5.07-[[2-(1-ethanimidoylpiperidin-4-yl)oxycarbazol-9-yl]methyl]naphthalene-2-carboximidamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[N@H]=C(N6CCC(Oc3ccc2c1ccccc1n(c2c3)Cc5cc4cc(C(=[N@H])N)ccc4cc5)CC6)C
SMILES_CANONICALCACTVS3.341CC(=N)N1CCC(CC1)Oc2ccc3c(c2)n(Cc4ccc5ccc(cc5c4)C(N)=N)c6ccccc36
SMILESCACTVS3.341CC(=N)N1CCC(CC1)Oc2ccc3c(c2)n(Cc4ccc5ccc(cc5c4)C(N)=N)c6ccccc36
SMILES_CANONICALOpenEye OEToolkits1.5.0[H]/N=C(/C)\N1CCC(CC1)Oc2ccc3c4ccccc4n(c3c2)Cc5ccc6ccc(cc6c5)C(=N)N
SMILESOpenEye OEToolkits1.5.0[H]N=C(C)N1CCC(CC1)Oc2ccc3c4ccccc4n(c3c2)Cc5ccc6ccc(cc6c5)C(=N)N
InChIInChI1.03InChI=1S/C31H31N5O/c1-20(32)35-14-12-25(13-15-35)37-26-10-11-28-27-4-2-3-5-29(27)36(30(28)18-26)19-21-6-7-22-8-9-23(31(33)34)17-24(22)16-21/h2-11,16-18,25,32H,12-15,19H2,1H3,(H3,33,34)/b32-20-
InChIKeyInChI1.03DZLGSWPXZYDHBD-RGXNXFOYSA-N

218853

PDB entries from 2024-04-24

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