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BioLiP

PDB CCD ID: PNU
Number of entries in BioLiP: 2
Chemical formula: C13 H11 Cl N4 O S
InChI: InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1
InChIKey: ATCRIOJPQXDFNY-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N
CACTVS 3.341C[C@H](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2
OpenEye OEToolkits 1.5.0C[C@@H](c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N
CACTVS 3.341C[CH](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2
ACDLabs 10.04Clc1nc(nc(N)c1)SC(c2ncc3occc3c2)C
Name:6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE
ChEMBL: CHEMBL280541
DrugBank: DB08414
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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