H7T

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Summary

Name:2-[4-[2-[[2-[3-[2-azanyl-5-(cyclopropylmethoxy)-3,3-dimethyl-indol-6-yl]oxypropyl]-1,3-dihydroisoindol-5-yl]oxy]ethyl]-1,2,3-triazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
Formula:C42 H58 N8 O4
Formal charge:0
Molecular weight:738.961 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.62-[4-[2-[[2-[3-[2-azanyl-5-(cyclopropylmethoxy)-3,3-dimethyl-indol-6-yl]oxypropyl]-1,3-dihydroisoindol-5-yl]oxy]ethyl]-1,2,3-triazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C42H58N8O4/c1-42(2)36-23-38(54-29-31-6-7-31)39(24-37(36)44-41(42)43)53-20-5-16-48-25-32-8-9-35(22-33(32)26-48)52-21-13-34-27-50(46-45-34)28-40(51)49-18-11-30(12-19-49)10-17-47-14-3-4-15-47/h8-9,22-24,27,30-31H,3-7,10-21,25-26,28-29H2,1-2H3,(H2,43,44)
InChIKeyInChI1.03XPEJZXWPKDAYFX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1(C)C(=Nc2cc(OCCCN3Cc4ccc(OCCc5cn(CC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC8CC8)cc12)N
SMILESCACTVS3.385CC1(C)C(=Nc2cc(OCCCN3Cc4ccc(OCCc5cn(CC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC8CC8)cc12)N
SMILES_CANONICALOpenEye OEToolkits2.0.6CC1(c2cc(c(cc2N=C1N)OCCCN3Cc4ccc(cc4C3)OCCc5cn(nn5)CC(=O)N6CCC(CC6)CCN7CCCC7)OCC8CC8)C
SMILESOpenEye OEToolkits2.0.6CC1(c2cc(c(cc2N=C1N)OCCCN3Cc4ccc(cc4C3)OCCc5cn(nn5)CC(=O)N6CCC(CC6)CCN7CCCC7)OCC8CC8)C
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