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BioLiP

PDB CCD ID: 367
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N3 O5 S
InChI: InChI=1S/C21H21N3O5S/c22-20(23)15-9-8-14-4-2-7-19(18(14)13-15)24-21(26)16-5-1-6-17(12-16)30(27,28)29-11-3-10-25/h1-2,4-9,12-13,25H,3,10-11H2,(H3,22,23)(H,24,26)
InChIKey: PXERBGNIBOFZOW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc2cccc(c2c1)NC(=O)c3cccc(c3)S(=O)(=O)OCCCO)\N
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2cccc(c2c1)NC(=O)c3cccc(c3)S(=O)(=O)OCCCO)N
CACTVS 3.341NC(=N)c1ccc2cccc(NC(=O)c3cccc(c3)[S](=O)(=O)OCCCO)c2c1
ACDLabs 10.04O=S(=O)(OCCCO)c1cc(ccc1)C(=O)Nc3c2cc(C(=[N@H])N)ccc2ccc3
Name:3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}AMINO)CARBONYL]BENZENESULFONATE
DrugBank: DB07022
ZINC: ZINC000053683778
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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