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SummaryGeometryRelated PDB entries

M9J

Summary
Name:N-(cyclobutylmethyl)-3-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-2-(1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indol-5-yl)-1,3-thiazol-4-yl}prop-2-yn-1-amine
Formula:C34 H45 N5 S
Formal charge:0
Formula weight:555.82 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(cyclobutylmethyl)-3-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-2-(1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indol-5-yl)-1,3-thiazol-4-yl}prop-2-yn-1-amine
OpenEye OEToolkits2.0.7~{N}-(cyclobutylmethyl)-3-[5-(1-pyrrolidin-1-ylcyclohexyl)-2-[1-[[(2~{S})-pyrrolidin-2-yl]methyl]indol-5-yl]-1,3-thiazol-4-yl]prop-2-yn-1-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1C(CCCC1)(N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c6cc5ccn(c5cc6)CC7CCCN7
InChIInChI1.03InChI=1S/C34H45N5S/c1-2-16-34(17-3-1,39-20-4-5-21-39)32-30(12-8-18-35-24-26-9-6-10-26)37-33(40-32)28-13-14-31-27(23-28)15-22-38(31)25-29-11-7-19-36-29/h13-15,22-23,26,29,35-36H,1-7,9-11,16-21,24-25H2/t29-/m0/s1
InChIKeyInChI1.03FHCOGWJRKLTMNQ-LJAQVGFWSA-N
SMILES_CANONICALCACTVS3.385C1CCC(CC1)(N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c5ccc6n(C[C@@H]7CCCN7)ccc6c5
SMILESCACTVS3.385C1CCC(CC1)(N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c5ccc6n(C[CH]7CCCN7)ccc6c5
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc2c(ccn2C[C@@H]3CCCN3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC7CCC7
SMILESOpenEye OEToolkits2.0.7c1cc2c(ccn2CC3CCCN3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC7CCC7

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PDB entries from 2024-07-17

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