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SummaryGeometryRelated PDB entries

JDG

Summary
Name:2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine
Formula:C31 H49 N5 O2
Formal charge:0
Formula weight:523.753 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine
OpenEye OEToolkits2.0.62-cyclohexyl-7-methoxy-~{N}-(1-propan-2-ylpiperidin-4-yl)-8-(3-pyrrolidin-1-ylpropoxy)-3~{H}-1,4-benzodiazepin-5-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1N(CCC1)CCCOc5c(cc2c(N=C(CN=C2NC3CCN(CC3)C(C)C)C4CCCCC4)c5)OC
InChIInChI1.03InChI=1S/C31H49N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h20-21,23-25H,4-19,22H2,1-3H3,(H,32,33)
InChIKeyInChI1.03CEYUGMZUIYBLTQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc2C(=NCC(=Nc2cc1OCCCN3CCCC3)C4CCCCC4)NC5CCN(CC5)C(C)C
SMILESCACTVS3.385COc1cc2C(=NCC(=Nc2cc1OCCCN3CCCC3)C4CCCCC4)NC5CCN(CC5)C(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)N1CCC(CC1)NC2=NCC(=Nc3c2cc(c(c3)OCCCN4CCCC4)OC)C5CCCCC5
SMILESOpenEye OEToolkits2.0.6CC(C)N1CCC(CC1)NC2=NCC(=Nc3c2cc(c(c3)OCCCN4CCCC4)OC)C5CCCCC5

219515

PDB entries from 2024-05-08

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