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BioLiP

PDB CCD ID: BRK
Number of entries in BioLiP: 1
Chemical formula: C18 H17 N3 O3 S
InChI: InChI=1S/C18H17N3O3S/c1-23-13-7-3-11(4-8-13)15(22)16-17(19)21-18(25-16)20-12-5-9-14(24-2)10-6-12/h3-10H,19H2,1-2H3,(H,20,21)
InChIKey: XQKUGFIWKSKCDL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(C=2S/C(=N\c1ccc(OC)cc1)NC=2N)c3ccc(OC)cc3
OpenEye OEToolkits 1.5.0COc1ccc(cc1)C(=O)C2=C(N/C(=N/c3ccc(cc3)OC)/S2)N
OpenEye OEToolkits 1.5.0COc1ccc(cc1)C(=O)C2=C(NC(=Nc3ccc(cc3)OC)S2)N
CACTVS 3.341COc1ccc(cc1)N=C2NC(=C(S2)C(=O)c3ccc(OC)cc3)N
Name:{(2Z)-4-AMINO-2-[(4-METHOXYPHENYL)IMINO]-2,3-DIHYDRO-1,3-THIAZOL-5-YL}(4-METHOXYPHENYL)METHANONE
ChEMBL: CHEMBL563377
DrugBank: DB07488
ZINC: ZINC000001432663
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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