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BioLiP

PDB CCD ID: 753
Number of entries in BioLiP: 2
Chemical formula: C17 H17 N3 O2 S
InChI: InChI=1S/C17H17N3O2S/c1-10-13-15(18-2)19-12(9-8-11-6-4-3-5-7-11)20-16(13)23-14(10)17(21)22/h3-7H,8-9H2,1-2H3,(H,21,22)(H,18,19,20)
InChIKey: WNBAQRWHLIHMSN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1c2c(nc(nc2sc1C(=O)O)CCc3ccccc3)NC
ACDLabs 12.01c1(C)c(C(=O)O)sc2c1c(nc(n2)CCc3ccccc3)NC
CACTVS 3.385CNc1nc(CCc2ccccc2)nc3sc(C(O)=O)c(C)c13
Name:5-methyl-4-(methylamino)-2-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
ChEMBL: CHEMBL4101948
ZINC: ZINC000584905230
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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