Chemical Components in the PDB

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VI9 : Summary

Code

VI9

One-letter code

X

Molecule name

2-({(3P)-4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl}carbamoyl)cyclopent-1-ene-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-({(3P)-4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl}carbamoyl)cyclopent-1-ene-1-carboxylic acid
OpenEye OEToolkits 2.0.7 2-[[4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid

Formula

C18 H16 F3 N3 O4 S

Formal charge

0

Molecular weight

427.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1sc(C)c(c1c1nc(no1)C(F)(F)F)C1CC1)C=1CCCC=1C(=O)O
SMILES CACTVS 3.385 Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c3onc(n3)C(F)(F)F)c1C4CC4
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(s1)NC(=O)C2=C(CCC2)C(=O)O)c3nc(no3)C(F)(F)F)C4CC4
Canonical SMILES CACTVS 3.385 Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c3onc(n3)C(F)(F)F)c1C4CC4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(s1)NC(=O)C2=C(CCC2)C(=O)O)c3nc(no3)C(F)(F)F)C4CC4

IUPAC InChI

InChI=1S/C18H16F3N3O4S/c1-7-11(8-5-6-8)12(14-23-17(24-28-14)18(19,20)21)15(29-7)22-13(25)9-3-2-4-10(9)16(26)27/h8H,2-6H2,1H3,(H,22,25)(H,26,27)

IUPAC InChI key

JKQLCIPECSRXPD-UHFFFAOYSA-N
VI9

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-09

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned