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BioLiP

PDB CCD ID: VGA
Number of entries in BioLiP: 4
Chemical formula: C22 H19 N3 O S
InChI: InChI=1S/C22H19N3OS/c26-16-13-25(14-16)22-21(19-11-6-12-27-19)24-20(15-7-2-1-3-8-15)17-9-4-5-10-18(17)23-22/h1-12,16,21,26H,13-14H2/t21-/m1/s1
InChIKey: BKSGACYTXOQQNI-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc(cc1)C2=N[C@@H](C(=Nc3c2cccc3)N4CC(C4)O)c5cccs5
OpenEye OEToolkits 1.6.1c1ccc(cc1)C2=NC(C(=Nc3c2cccc3)N4CC(C4)O)c5cccs5
CACTVS 3.352O[C@H]1CN(C1)C2=Nc3ccccc3C(=N[C@@H]2c4sccc4)c5ccccc5
CACTVS 3.352O[CH]1CN(C1)C2=Nc3ccccc3C(=N[CH]2c4sccc4)c5ccccc5
ACDLabs 10.04N2=C(c4ccccc4N=C(N1CC(O)C1)C2c3sccc3)c5ccccc5
Name:1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2-YL]AZETIDIN-3-OL
DrugBank: DB08698
ZINC: ZINC000053194178
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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