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SummaryGeometryRelated PDB entries

A1CL3

Summary
Name:7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-(2-methoxyethyl)-5-methyl-1H-indole-2-carboxylic acid
Formula:C42 H45 Cl2 N5 O5
Formal charge:0
Formula weight:770.743 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.527-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-(2-methoxyethyl)-5-methyl-1H-indole-2-carboxylic acid
OpenEye OEToolkits3.1.0.07-[(4~{R})-7-chloranyl-10-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-4-methyl-1-oxidanylidene-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-(2-methoxyethyl)-5-methyl-indole-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Cc1nn(C)c(C)c1c1c(Cl)ccc2c1n1C(C)CN(c3cc(C)cc4cc(C(=O)O)n(CCOC)c43)C(=O)c1c2CCCOc1cc(C)c(Cl)c(C)c1
InChIInChI1.06InChI=1S/C42H45Cl2N5O5/c1-22-16-28-20-34(42(51)52)47(13-15-53-8)38(28)33(17-22)48-21-25(4)49-39-31(11-12-32(43)36(39)35-26(5)45-46(7)27(35)6)30(40(49)41(48)50)10-9-14-54-29-18-23(2)37(44)24(3)19-29/h11-12,16-20,25H,9-10,13-15,21H2,1-8H3,(H,51,52)/t25-/m1/s1
InChIKeyInChI1.06ULTJCNHXGCJYCH-RUZDIDTESA-N
SMILES_CANONICALCACTVS3.385COCCn1c(cc2cc(C)cc(N3C[C@@H](C)n4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)c12)C(O)=O
SMILESCACTVS3.385COCCn1c(cc2cc(C)cc(N3C[CH](C)n4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)c12)C(O)=O
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cc1cc2cc(n(c2c(c1)N3C[C@H](n4c5c(ccc(c5c6c(nn(c6C)C)C)Cl)c(c4C3=O)CCCOc7cc(c(c(c7)C)Cl)C)C)CCOC)C(=O)O
SMILESOpenEye OEToolkits3.1.0.0Cc1cc2cc(n(c2c(c1)N3CC(n4c5c(ccc(c5c6c(nn(c6C)C)C)Cl)c(c4C3=O)CCCOc7cc(c(c(c7)C)Cl)C)C)CCOC)C(=O)O

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PDB entries from 2026-02-04

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