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BioLiP

PDB CCD ID: WSK
Number of entries in BioLiP: 1
Chemical formula: C17 H18 Br2 N2 O
InChI: InChI=1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/t13-/m0/s1
InChIKey: XUBJEDZHBUPBKL-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CC(Cn1c2ccc(cc2c3c1ccc(c3)Br)Br)O
CACTVS 3.341CN(C)C[CH](O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13
CACTVS 3.341CN(C)C[C@H](O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13
OpenEye OEToolkits 1.5.0CN(C)C[C@@H](Cn1c2ccc(cc2c3c1ccc(c3)Br)Br)O
ACDLabs 10.04Brc3cc2c1cc(Br)ccc1n(c2cc3)CC(O)CN(C)C
Name:(2S)-1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-(DIMETHYLAMINO)PROPAN-2-OL;
(S)-WISKOSTATIN
ChEMBL: CHEMBL411084
DrugBank: DB01731
ZINC: ZINC000000626528
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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