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SummaryGeometryRelated PDB entries

EZ7

Summary
Name:N-[2-(2-{4-[(R)-(2-methyl-2H-tetrazol-5-yl)(phenyl)methyl]piperazine-1-carbonyl}pyridin-4-yl)-1,3-benzoxazol-5-yl]acetamide
Formula:C28 H27 N9 O3
Formal charge:0
Formula weight:537.572 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[2-(2-{4-[(R)-(2-methyl-2H-tetrazol-5-yl)(phenyl)methyl]piperazine-1-carbonyl}pyridin-4-yl)-1,3-benzoxazol-5-yl]acetamide
OpenEye OEToolkits2.0.6~{N}-[2-[2-[4-[(~{R})-(2-methyl-1,2,3,4-tetrazol-5-yl)-phenyl-methyl]piperazin-1-yl]carbonylpyridin-4-yl]-1,3-benzoxazol-5-yl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2c(cc1nc(oc1c2)c3ccnc(c3)C(N4CCN(CC4)C(c5ccccc5)c6nnn(n6)C)=O)NC(C)=O
InChIInChI1.03InChI=1S/C28H27N9O3/c1-18(38)30-21-8-9-24-22(17-21)31-27(40-24)20-10-11-29-23(16-20)28(39)37-14-12-36(13-15-37)25(19-6-4-3-5-7-19)26-32-34-35(2)33-26/h3-11,16-17,25H,12-15H2,1-2H3,(H,30,38)/t25-/m1/s1
InChIKeyInChI1.03VMAAUIZLAZYALS-RUZDIDTESA-N
SMILES_CANONICALCACTVS3.385Cn1nnc(n1)[C@H](N2CCN(CC2)C(=O)c3cc(ccn3)c4oc5ccc(NC(C)=O)cc5n4)c6ccccc6
SMILESCACTVS3.385Cn1nnc(n1)[CH](N2CCN(CC2)C(=O)c3cc(ccn3)c4oc5ccc(NC(C)=O)cc5n4)c6ccccc6
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(=O)Nc1ccc2c(c1)nc(o2)c3ccnc(c3)C(=O)N4CCN(CC4)[C@H](c5ccccc5)c6nnn(n6)C
SMILESOpenEye OEToolkits2.0.6CC(=O)Nc1ccc2c(c1)nc(o2)c3ccnc(c3)C(=O)N4CCN(CC4)C(c5ccccc5)c6nnn(n6)C

218853

건을2024-04-24부터공개중

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