Chemical Components in the PDB

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MQ4 : Summary

Code

MQ4

One-letter code

X

Molecule name

(1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid
OpenEye OEToolkits 2.0.7 (1~{S})-3-azanyl-4-[(2~{S})-1,1,1-tris(fluoranyl)-3-oxidanylidene-propan-2-yl]cyclopent-3-ene-1-carboxylic acid

Formula

C9 H10 F3 N O3

Formal charge

0

Molecular weight

237.176 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(C=O)C=1CC(CC=1N)C(=O)O)(F)(F)F
SMILES CACTVS 3.385 NC1=C(C[CH](C1)C(O)=O)[CH](C=O)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 C1C(CC(=C1C(C=O)C(F)(F)F)N)C(=O)O
Canonical SMILES CACTVS 3.385 NC1=C(C[C@@H](C1)C(O)=O)[C@@H](C=O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 C1[C@@H](CC(=C1[C@@H](C=O)C(F)(F)F)N)C(=O)O

IUPAC InChI

InChI=1S/C9H10F3NO3/c10-9(11,12)6(3-14)5-1-4(8(15)16)2-7(5)13/h3-4,6H,1-2,13H2,(H,15,16)/t4-,6+/m0/s1

IUPAC InChI key

FRXHJQNUUVTCON-UJURSFKZSA-N
MQ4

wwPDB Information

Atom count

26 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-10

Last modified at

2019-09-13

Status

Released

Obsoleted

Not Assigned