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SummaryGeometryRelated PDB entries

A1AUO

Summary
Name:N-({4-[(4-{[1'-(chloroacetyl)-3'-oxo-3',4'-dihydro-1'H-spiro[cyclopentane-1,2'-quinoxalin]-6'-yl]oxy}piperidin-1-yl)methyl]phenyl}methyl)-2-[(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide
Formula:C46 H48 Cl2 N8 O4 S
Formal charge:0
Formula weight:879.896 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-({4-[(4-{[1'-(chloroacetyl)-3'-oxo-3',4'-dihydro-1'H-spiro[cyclopentane-1,2'-quinoxalin]-6'-yl]oxy}piperidin-1-yl)methyl]phenyl}methyl)-2-[(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide
OpenEye OEToolkits2.0.7~{N}-[[4-[[4-[1-(2-chloranylethanoyl)-3-oxidanylidene-spiro[4~{H}-quinoxaline-2,1'-cyclopentane]-6-yl]oxypiperidin-1-yl]methyl]phenyl]methyl]-2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01ClCC(=O)N1c2ccc(cc2NC(=O)C21CCCC2)OC1CCN(CC1)Cc1ccc(cc1)CNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(C)c(C)sc2n2c(C)nnc21
InChIInChI1.06InChI=1S/C46H48Cl2N8O4S/c1-27-28(2)61-44-41(27)42(32-10-12-33(48)13-11-32)50-37(43-53-52-29(3)55(43)44)23-39(57)49-25-30-6-8-31(9-7-30)26-54-20-16-34(17-21-54)60-35-14-15-38-36(22-35)51-45(59)46(18-4-5-19-46)56(38)40(58)24-47/h6-15,22,34,37H,4-5,16-21,23-26H2,1-3H3,(H,49,57)(H,51,59)/t37-/m0/s1
InChIKeyInChI1.06VYAZZGZHKUINDD-QNGWXLTQSA-N
SMILES_CANONICALCACTVS3.385Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCc4ccc(CN5CCC(CC5)Oc6ccc7N(C(=O)CCl)C8(CCCC8)C(=O)Nc7c6)cc4)N=C(c9ccc(Cl)cc9)c2c1C
SMILESCACTVS3.385Cc1sc2n3c(C)nnc3[CH](CC(=O)NCc4ccc(CN5CCC(CC5)Oc6ccc7N(C(=O)CCl)C8(CCCC8)C(=O)Nc7c6)cc4)N=C(c9ccc(Cl)cc9)c2c1C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCc4ccc(cc4)CN5CCC(CC5)Oc6ccc7c(c6)NC(=O)C8(N7C(=O)CCl)CCCC8)c9ccc(cc9)Cl)C
SMILESOpenEye OEToolkits2.0.7Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCc4ccc(cc4)CN5CCC(CC5)Oc6ccc7c(c6)NC(=O)C8(N7C(=O)CCl)CCCC8)c9ccc(cc9)Cl)C

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PDB entries from 2026-02-04

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