Chemical Components in the PDB

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KXV : Summary

Code

KXV

One-letter code

X

Molecule name

{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}ac etic acid

Synonyms

CHROMOPHORE (CYS-TYR-GLY)-3-OMeY

Systematic names

ProgramVersionName
ACDLabs 12.01 {(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
OpenEye OEToolkits 2.0.7 2-[(4~{Z})-2-[(1~{R})-1-azanyl-2-sulfanyl-ethyl]-4-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid

Formula

C15 H17 N3 O5 S

Formal charge

0

Molecular weight

351.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(CS)C=1N(CC(=O)O)C(=O)C(N=1)=[C@H]c2ccc(c(c2)OC)O
SMILES CACTVS 3.385 COc1cc(ccc1O)C=C2N=C([CH](N)CS)N(CC(O)=O)C2=O
SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1O)C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O
Canonical SMILES CACTVS 3.385 COc1cc(ccc1O)\C=C2/N=C([C@@H](N)CS)N(CC(O)=O)C2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1O)/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O

IUPAC InChI

InChI=1S/C15H17N3O5S/c1-23-12-5-8(2-3-11(12)19)4-10-15(22)18(6-13(20)21)14(17-10)9(16)7-24/h2-5,9,19,24H,6-7,16H2,1H3,(H,20,21)/b10-4-/t9-/m0/s1

IUPAC InChI key

FYVOFWNKVHJCRZ-SGRPLGENSA-N
KXV

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-23

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned