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JGQ : Summary

Code

JGQ

One-letter code

X

Molecule name

4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

Formula

C25 H30 N2 O4

Formal charge

0

Molecular weight

422.517 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCO[CH]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[CH](C1)c4ccc(cc4)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCOC1CCN(C(C1)c2ccc(cc2)C(=O)O)Cc3c4cc[nH]c4c(cc3OC)C
Canonical SMILES CACTVS 3.385 CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@@H](C1)c4ccc(cc4)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCO[C@H]1CCN([C@@H](C1)c2ccc(cc2)C(=O)O)Cc3c4cc[nH]c4c(cc3OC)C

IUPAC InChI

InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1

IUPAC InChI key

RENRQMCACQEWFC-UGKGYDQZSA-N
JGQ

wwPDB Information

Atom count

61 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-25

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned