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SummaryGeometryRelated PDB entries

QLJ

Summary
Name:ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate
Formula:C32 H33 Cl N8 O5
Formal charge:0
Formula weight:645.108 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate
OpenEye OEToolkits2.0.6ethyl (9~{R},14~{S})-14-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-8,16-diazatricyclo[13.3.1.0^{2,7}]nonadeca-1(18),2,4,6,15(19),16-hexaene-9-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C2(CCCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(=O)[C@H]=[C@H]c4cc(ccc4n5nnnc5)Cl)C(OCC)=O
InChIInChI1.03InChI=1S/C32H33ClN8O5/c1-3-46-31(43)26-7-5-4-6-25(38-30(42)13-8-21-16-22(33)9-12-29(21)41-19-35-39-40-41)28-17-20(14-15-34-28)24-11-10-23(18-27(24)37-26)36-32(44)45-2/h8-19,25-26,37H,3-7H2,1-2H3,(H,36,44)(H,38,42)/b13-8+/t25-,26+/m0/s1
InChIKeyInChI1.03SBASSQZHYOTWFU-RXPDHRDVSA-N
SMILES_CANONICALCACTVS3.385CCOC(=O)[C@H]1CCCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2n3cnnn3)c4cc(ccn4)c5ccc(NC(=O)OC)cc5N1
SMILESCACTVS3.385CCOC(=O)[CH]1CCCC[CH](NC(=O)C=Cc2cc(Cl)ccc2n3cnnn3)c4cc(ccn4)c5ccc(NC(=O)OC)cc5N1
SMILES_CANONICALOpenEye OEToolkits2.0.6CCOC(=O)[C@H]1CCCC[C@@H](c2cc(ccn2)-c3ccc(cc3N1)NC(=O)OC)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl
SMILESOpenEye OEToolkits2.0.6CCOC(=O)C1CCCCC(c2cc(ccn2)-c3ccc(cc3N1)NC(=O)OC)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl

218853

PDB entries from 2024-04-24

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