Chemical Components in the PDB

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94X : Summary

Code

94X

One-letter code

X

Molecule name

(2Z,4S)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2Z,4S)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoic acid
OpenEye OEToolkits 2.0.6 (~{Z},4~{S})-5-(4-bromophenyl)-2-methyl-4-oxidanyl-pent-2-enoic acid

Formula

C12 H13 Br O3

Formal charge

0

Molecular weight

285.134 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ccc(cc1)CC(O)[C@H]=C(C(O)=O)C
SMILES CACTVS 3.385 CC(=C[CH](O)Cc1ccc(Br)cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=CC(Cc1ccc(cc1)Br)O)C(=O)O
Canonical SMILES CACTVS 3.385 CC(=C/[C@@H](O)Cc1ccc(Br)cc1)/C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C/C(=C/[C@H](Cc1ccc(cc1)Br)O)/C(=O)O

IUPAC InChI

InChI=1S/C12H13BrO3/c1-8(12(15)16)6-11(14)7-9-2-4-10(13)5-3-9/h2-6,11,14H,7H2,1H3,(H,15,16)/b8-6-/t11-/m1/s1

IUPAC InChI key

WYKBUUJDEZVTMI-BPOWMSRESA-N
94X

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-21

Last modified at

2018-05-25

Status

Released

Obsoleted

Not Assigned