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BioLiP

PDB CCD ID: LJP
Number of entries in BioLiP: 1
Chemical formula: C16 H20 N4 O3 S
InChI: InChI=1S/C16H20N4O3S/c1-15(2)7-8-10(12(17)21)14(24-11(8)16(3,4)23-15)19-13(22)9-5-6-18-20-9/h5-6H,7H2,1-4H3,(H2,17,21)(H,18,20)(H,19,22)
InChIKey: GHTGYZMBQPXTCQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(Cc2c(c(sc2C(O1)(C)C)NC(=O)c3cc[nH]n3)C(=O)N)C
CACTVS 3.385CC1(C)Cc2c(sc(NC(=O)c3cc[nH]n3)c2C(N)=O)C(C)(C)O1
ACDLabs 12.01CC1(OC(c3c(C1)c(c(NC(=O)c2ccnn2)s3)C(=O)N)(C)C)C
Name:N-(3-carbamoyl-5,5,7,7-tetramethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-3-carboxamide
ChEMBL: CHEMBL4075348
DrugBank: DB16835
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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