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BioLiP

PDB CCD ID: Y9V
Number of entries in BioLiP: 1
Chemical formula: C16 H14 Cl N5 O
InChI: InChI=1S/C16H14ClN5O/c1-9-20-15(23-22-9)12-7-18-16(19-8-12)21-14-5-10-2-3-13(17)4-11(10)6-14/h2-4,7-8,14H,5-6H2,1H3,(H,18,19,21)
InChIKey: JJQCQNKADMBVHU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc(on1)c2cnc(nc2)N[C@@H]3Cc4ccc(cc4C3)Cl
OpenEye OEToolkits 2.0.7Cc1nc(on1)c2cnc(nc2)NC3Cc4ccc(cc4C3)Cl
CACTVS 3.385Cc1noc(n1)c2cnc(N[C@@H]3Cc4ccc(Cl)cc4C3)nc2
CACTVS 3.385Cc1noc(n1)c2cnc(N[CH]3Cc4ccc(Cl)cc4C3)nc2
ACDLabs 12.01Cc1nc(on1)c1cnc(NC2Cc3ccc(Cl)cc3C2)nc1
Name:N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine
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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