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SummaryGeometryRelated PDB entries

7FE

Summary
Name:~{N}-[4-(2-chloranyl-5-methyl-pyrimidin-4-yl)phenyl]-2,4-bis(oxidanyl)-~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
Formula:C30 H29 Cl N4 O3
Formal charge:0
Formula weight:529.029 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6~{N}-[4-(2-chloranyl-5-methyl-pyrimidin-4-yl)phenyl]-2,4-bis(oxidanyl)-~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C30H29ClN4O3/c1-20-17-32-30(31)33-28(20)23-8-10-24(11-9-23)35(29(38)26-13-12-25(36)16-27(26)37)19-22-6-4-21(5-7-22)18-34-14-2-3-15-34/h4-13,16-17,36-37H,2-3,14-15,18-19H2,1H3
InChIKeyInChI1.03WJKWCGYIPOTSBR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CN4CCCC4)cc3)C(=O)c5ccc(O)cc5O
SMILESCACTVS3.385Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CN4CCCC4)cc3)C(=O)c5ccc(O)cc5O
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cnc(nc1c2ccc(cc2)N(Cc3ccc(cc3)CN4CCCC4)C(=O)c5ccc(cc5O)O)Cl
SMILESOpenEye OEToolkits2.0.6Cc1cnc(nc1c2ccc(cc2)N(Cc3ccc(cc3)CN4CCCC4)C(=O)c5ccc(cc5O)O)Cl

223166

数据于2024-07-31公开中

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