SEQ2FUN

BioLiP

PDB CCD ID: O7O
Number of entries in BioLiP: 2
Chemical formula: C16 H16 Cl N3 O2 S
InChI: InChI=1S/C16H16ClN3O2S/c17-13-8-14(20-16(19-13)23-9-15(21)22)18-12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-8H,1-2,4,6,9H2,(H,21,22)(H,18,19,20)
InChIKey: BPCUCWYWVVQEIW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc2c(c(c1)Nc3cc(nc(n3)SCC(=O)O)Cl)CCCC2
CACTVS 3.385OC(=O)CSc1nc(Cl)cc(Nc2cccc3CCCCc23)n1
Name:2-[4-chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid
ChEMBL: CHEMBL4575123
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).