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BioLiP

PDB CCD ID: BQT
Number of entries in BioLiP: 1
Chemical formula: C10 H13 N3 O2 S
InChI: InChI=1S/C10H13N3O2S/c1-5(11)9(15)13-10-12-8-6(14)3-2-4-7(8)16-10/h5H,2-4,11H2,1H3,(H,12,13,15)/t5-/m1/s1
InChIKey: IOUBCOWUBQDGKF-RXMQYKEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](N)C(=O)Nc1sc2CCCC(=O)c2n1
CACTVS 3.385C[C@@H](N)C(=O)Nc1sc2CCCC(=O)c2n1
OpenEye OEToolkits 2.0.6CC(C(=O)Nc1nc2c(s1)CCCC2=O)N
OpenEye OEToolkits 2.0.6C[C@H](C(=O)Nc1nc2c(s1)CCCC2=O)N
Name:(2~{R})-2-azanyl-~{N}-(4-oxidanylidene-6,7-dihydro-5~{H}-1,3-benzothiazol-2-yl)propanamide
ChEMBL: CHEMBL4636323
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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