Chemical Components in the PDB

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75U : Summary

Code

75U

One-letter code

X

Molecule name

ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate

Synonyms

Arbidol
Umifenovir

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate
OpenEye OEToolkits 1.7.6 ethyl 6-bromanyl-4-[(dimethylamino)methyl]-1-methyl-5-oxidanyl-2-(phenylsulfanylmethyl)indole-3-carboxylate

Formula

C22 H25 Br N2 O3 S

Formal charge

0

Molecular weight

477.415 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(CN(C)C)c(O)c(cc2c1c(C(OCC)=O)c(n2C)CSc3ccccc3)Br
SMILES CACTVS 3.385 CCOC(=O)c1c(CSc2ccccc2)n(C)c3cc(Br)c(O)c(CN(C)C)c13
SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)c1c(n(c2c1c(c(c(c2)Br)O)CN(C)C)C)CSc3ccccc3
Canonical SMILES CACTVS 3.385 CCOC(=O)c1c(CSc2ccccc2)n(C)c3cc(Br)c(O)c(CN(C)C)c13
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)c1c(n(c2c1c(c(c(c2)Br)O)CN(C)C)C)CSc3ccccc3

IUPAC InChI

InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3

IUPAC InChI key

KCFYEAOKVJSACF-UHFFFAOYSA-N
75U

wwPDB Information

Atom count

54 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-02

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned