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SummaryGeometryRelated PDB entries

O5S

Summary
Name:2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
Formula:C31 H35 Cl N4 O4
Formal charge:0
Formula weight:563.087 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
OpenEye OEToolkits2.0.72-[5-chloranyl-2-cyclopropyl-3-[(5-methoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)carbonyl]-7-methyl-indol-1-yl]-~{N}-(1-propanoylazetidin-3-yl)ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCC(N6CC(NC(=O)Cn1c5c(c(c1C2CC2)C(N4CCc3c(OC)cccc3C4)=O)cc(Cl)cc5C)C6)=O
InChIInChI1.03InChI=1S/C31H35ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h5-7,12-13,19,22H,4,8-11,14-17H2,1-3H3,(H,33,37)
InChIKeyInChI1.03DLHKDPGFCFXJMF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCC(=O)N1CC(C1)NC(=O)Cn2c(C3CC3)c(C(=O)N4CCc5c(C4)cccc5OC)c6cc(Cl)cc(C)c26
SMILESCACTVS3.385CCC(=O)N1CC(C1)NC(=O)Cn2c(C3CC3)c(C(=O)N4CCc5c(C4)cccc5OC)c6cc(Cl)cc(C)c26
SMILES_CANONICALOpenEye OEToolkits2.0.7CCC(=O)N1CC(C1)NC(=O)Cn2c3c(cc(cc3c(c2C4CC4)C(=O)N5CCc6c(cccc6OC)C5)Cl)C
SMILESOpenEye OEToolkits2.0.7CCC(=O)N1CC(C1)NC(=O)Cn2c3c(cc(cc3c(c2C4CC4)C(=O)N5CCc6c(cccc6OC)C5)Cl)C

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數據於2024-07-17公開中

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