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SummaryGeometryRelated PDB entries

CQ7

Summary
Name:4-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-N-methylbenzamide
Formula:C28 H28 N6 O4
Formal charge:0
Formula weight:512.56 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-N-methylbenzamide
OpenEye OEToolkits2.0.64-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-~{N}-methyl-benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cc1nc2c(o1)cc(cc2)c3cnc5c3c(nc(Nc4c(OC)cc(cc4)C(NC)=O)n5)OC6CCCC6
InChIInChI1.03InChI=1S/C28H28N6O4/c1-15-31-21-10-8-16(12-23(21)37-15)19-14-30-25-24(19)27(38-18-6-4-5-7-18)34-28(33-25)32-20-11-9-17(26(35)29-2)13-22(20)36-3/h8-14,18H,4-7H2,1-3H3,(H,29,35)(H2,30,32,33,34)
InChIKeyInChI1.03CWJLAVRXVFHDSJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)c1ccc(Nc2nc3[nH]cc(c4ccc5nc(C)oc5c4)c3c(OC6CCCC6)n2)c(OC)c1
SMILESCACTVS3.385CNC(=O)c1ccc(Nc2nc3[nH]cc(c4ccc5nc(C)oc5c4)c3c(OC6CCCC6)n2)c(OC)c1
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1nc2ccc(cc2o1)c3c[nH]c4c3c(nc(n4)Nc5ccc(cc5OC)C(=O)NC)OC6CCCC6
SMILESOpenEye OEToolkits2.0.6Cc1nc2ccc(cc2o1)c3c[nH]c4c3c(nc(n4)Nc5ccc(cc5OC)C(=O)NC)OC6CCCC6

218500

PDB entries from 2024-04-17

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