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SummaryGeometryRelated PDB entries

J1Q

Summary
Name:1-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-3-carboxamide
Formula:C30 H39 N5 O2
Formal charge:0
Formula weight:501.663 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.61-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C30H39N5O2/c1-4-6-16-33(17-7-5-2)30(37)27-18-22(3)35(32-27)28-15-11-10-14-26(28)29(36)34-21-24-13-9-8-12-23(24)19-25(34)20-31/h8-15,18,25H,4-7,16-17,19-21,31H2,1-3H3/t25-/m0/s1
InChIKeyInChI1.03CLINUOVVDXSAST-VWLOTQADSA-N
SMILES_CANONICALCACTVS3.385CCCCN(CCCC)C(=O)c1cc(C)n(n1)c2ccccc2C(=O)N3Cc4ccccc4C[C@H]3CN
SMILESCACTVS3.385CCCCN(CCCC)C(=O)c1cc(C)n(n1)c2ccccc2C(=O)N3Cc4ccccc4C[CH]3CN
SMILES_CANONICALOpenEye OEToolkits2.0.6CCCCN(CCCC)C(=O)c1cc(n(n1)c2ccccc2C(=O)N3Cc4ccccc4C[C@H]3CN)C
SMILESOpenEye OEToolkits2.0.6CCCCN(CCCC)C(=O)c1cc(n(n1)c2ccccc2C(=O)N3Cc4ccccc4CC3CN)C

219140

PDB entries from 2024-05-01

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