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BioLiP

PDB CCD ID: 327
Number of entries in BioLiP: 2
Chemical formula: C10 H14 N2 O S
InChI: InChI=1S/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m0/s1
InChIKey: JIIBOYBTIWHZFJ-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C/1\c2c(ccs2)OC[C@@H](N1)CCC
CACTVS 3.341CCC[C@H]1COc2ccsc2C(=N)N1
ACDLabs 10.04O1c2ccsc2C(=[N@H])NC(C1)CCC
CACTVS 3.341CCC[CH]1COc2ccsc2C(=N)N1
OpenEye OEToolkits 1.5.0[H]N=C1c2c(ccs2)OCC(N1)CCC
Name:(3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine
ChEMBL: CHEMBL1230023
DrugBank: DB07001
ZINC: ZINC000039187988
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)(download the PDF file).
  • 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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