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SummaryGeometryRelated PDB entries

R4L

Summary
Name:11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Formula:C35 H44 N8 O3
Formal charge:0
Formula weight:624.776 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.0111-cyclopentyl-2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
OpenEye OEToolkits1.9.211-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C2c7ccccc7N(c1nc(ncc1N2C)Nc3ccc(cc3OC)C(=O)N5CCC(N4CCN(CC4)C)CC5)C6CCCC6
InChIInChI1.03InChI=1S/C35H44N8O3/c1-39-18-20-41(21-19-39)25-14-16-42(17-15-25)33(44)24-12-13-28(31(22-24)46-3)37-35-36-23-30-32(38-35)43(26-8-4-5-9-26)29-11-7-6-10-27(29)34(45)40(30)2/h6-7,10-13,22-23,25-26H,4-5,8-9,14-21H2,1-3H3,(H,36,37,38)
InChIKeyInChI1.03OXSKLFUMHBJZNS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7
SMILESCACTVS3.385COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7
SMILES_CANONICALOpenEye OEToolkits1.9.2CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)C7CCCC7
SMILESOpenEye OEToolkits1.9.2CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)C7CCCC7

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PDB entries from 2024-08-07

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