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KJP : Summary

Code

KJP

One-letter code

X

Molecule name

3-[(4R)-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-methyl-1H-indole-5-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(4R)-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-methyl-1H-indole-5-carboxylic acid
OpenEye OEToolkits 2.0.6 3-[(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-methyl-indole-5-carboxylic acid

Formula

C39 H39 Cl2 N5 O4

Formal charge

0

Molecular weight

712.664 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(Cc3c4n(c2c(c1c(n(C)nc1C)C)c(Cl)ccc23)C(C)CN(C4=O)c5cn(C)c6c5cc(cc6)C(O)=O)COc7cc(c(c(c7)C)Cl)C
SMILES CACTVS 3.385 C[CH]1CN(C(=O)c2n1c3c(ccc(Cl)c3c4c(C)nn(C)c4C)c2CCCOc5cc(C)c(Cl)c(C)c5)c6cn(C)c7ccc(cc67)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(CC4C)c5cn(c6c5cc(cc6)C(=O)O)C)c7c(nn(c7C)C)C)Cl
Canonical SMILES CACTVS 3.385 C[C@@H]1CN(C(=O)c2n1c3c(ccc(Cl)c3c4c(C)nn(C)c4C)c2CCCOc5cc(C)c(Cl)c(C)c5)c6cn(C)c7ccc(cc67)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(C[C@H]4C)c5cn(c6c5cc(cc6)C(=O)O)C)c7c(nn(c7C)C)C)Cl

IUPAC InChI

InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1

IUPAC InChI key

BSAYHBZFNXDOIJ-JOCHJYFZSA-N
KJP

wwPDB Information

Atom count

89 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-18

Last modified at

2019-04-12

Status

Released

Obsoleted

Not Assigned