Ligand
Ligand Name:   Phenyl isothiocyanate
Ligand Type:   non-polymer
Ligand ID:   COVPDB16 PubChem:   7673
Synonym(s):  
  •   isothiocyanatobenzene
  • 103-72-0
  • phenylisothiocyanate
  • benzene, isothiocyanato-
  • thiocarbanil
  • phenyl mustard oil
  • pitc
  • isothiocyanic acid phenyl ester
  • benzene-1-isothiocyanate
  • phenylsenfoel
  • phenyl thioisocyanate
  • isothiocyanato-benzene
  • fenylisothiokyanat
  • usaf m-4
  • isothiocyanic acid, phenyl ester
  • nsc 5583
  • unii-0d58f84lsu
  • chebi:85103
  • mfcd00004798
  • 0d58f84lsu
  • akos bbs-00004438
  • phenyl isothiocyanate, 98%
  • phenyl mustard oil; phenyl thioisocyanate; thiocarbanil
  • phenylsenfoel [german]
  • fenylisothiokyanat [czech]
  • ccris 3144
  • einecs 203-138-1
  • brn 0471392
  • ylothane
  • ai3-09310
  • phenyisothiocyanate
  • phenylisothiocynate
  • isothiocynatobenzene
  • phenyl sothocyanate
  • phenyl isothiocynate
  • isothiocynato benzene
  • phenyl-isothiocyanate
  • phenyl isothio cyanate
  • phenyl isothio-cyanate
  • benzene, isothiocyanato
  • 1-isothiocyanatobenzene
  • edman's reagent
  • pubchem18702
  • acmc-20ajx2
  • wln: scnr
  • dsstox_cid_1129
  • dsstox_rid_75960
  • dsstox_gsid_21129
  • schembl20984
  • 4-12-00-00867 (beilstein handbook reference)
  • chembl309036
  • phenyl-d5 isothiocyanate
  • dtxsid0021129
  • timtec-bb sbb040940
  • nsc5583
  • otava-bb 1055672
  • zinc164500
  • bcp22726
  • cs-b1640
  • nsc-5583
  • tox21_201128
  • bbl027476
  • bdbm50073665
  • sbb040940
  • stl281854
  • akos000119287
  • am90356
  • as04391
  • fs-4271
  • mcule-4369838098
  • ne10354
  • ncgc00248931-01
  • ncgc00258680-01
  • cas-103-72-0
  • r522
  • phenyl isothiocyanate, reagent grade, 98%
  • ft-0627519
  • i0191
  • st50214555
  • en300-17278
  • phenyl isothiocyanate solution, 5% in heptane
  • 30342-ep2284157a1
  • 30342-ep2308858a1
  • 30342-ep2311464a1
  • 30342-ep2311816a1
  • 30342-ep2311817a1
  • 71255-ep2295418a1
  • 71255-ep2308833a2
  • a800790
  • q422311
  • j-523934
  • j-801008
  • j-802269
  • phenyl isothiocyanate, 99%, for protein sequencing
  • f2121-0322
  • phenyl isothiocyanate, for protein sequence analysis, >=99.5% (gc)
  • phenyl isothiocyanate solution, for protein sequence analysis, ~5% in heptane
  • 74881-77-9
  • phenyl isothiocyanate, for hplc derivatization, the detection of alcohols and amines, >=99.0%
  • phenyl isothiocyanate, sigma grade, 8.36 m, suitable for solid phase protein sequencing analysis, >=99% (gc), liquid
show 99 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL309036
Canonical SMILES:   S=C=Nc1ccccc1
Standard InChI:   InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
Molecular Formula:   C7H5NS Mol. Weight:   135.01427 logP:   2.4209
HBD:   0 HBA:   2
#Rotatable Bonds:   1 TPSA:   12.36

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Dihydroorotate dehydrogenase (fumarate) Q4QEW7 (Q4QEW7_LEIMA) Leishmania major 4EF8 0FI
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