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BioLiP

PDB CCD ID: HT5
Number of entries in BioLiP: 8
Chemical formula: C14 H25 N O2 S
InChI: InChI=1S/C14H25NO2S/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)/t12-/m0/s1
InChIKey: PZUMIWRJDZWNPN-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCCC(=O)N[CH]1CCSC1=O
ACDLabs 10.04O=C(NC1C(O)=[S+]CC1)CCCCCCCCC
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCCCCCCCCC(=O)N[C@H]1CCSC1=O
OpenEye OEToolkits 2.0.7CCCCCCCCCC(=O)NC1CCSC1=O
Name:(4S)-4-(decanoylamino)-5-hydroxy-3,4-dihydro-2H-thiophenium
ChEMBL: CHEMBL4527540
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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