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BioLiP

PDB CCD ID: S5F
Number of entries in BioLiP: 1
Chemical formula: C14 H17 Cl N6 O
InChI: InChI=1S/C14H17ClN6O/c15-11-4-12(19-13(22)18-11)21-6-10(5-20-8-16-17-9-20)14(7-21)2-1-3-14/h4,8-10H,1-3,5-7H2,(H,18,19,22)/t10-/m0/s1
InChIKey: OWOXMTWYTINFNT-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nncn1C[C@H]2CN(CC23CCC3)C4=NC(=O)NC(=C4)Cl
CACTVS 3.385ClC1=CC(=NC(=O)N1)N2C[C@H](Cn3cnnc3)C4(CCC4)C2
ACDLabs 12.01ClC1=CC(=NC(=O)N1)N1CC(Cn2cnnc2)C2(CCC2)C1
OpenEye OEToolkits 2.0.7c1nncn1CC2CN(CC23CCC3)C4=NC(=O)NC(=C4)Cl
CACTVS 3.385ClC1=CC(=NC(=O)N1)N2C[CH](Cn3cnnc3)C4(CCC4)C2
Name:6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one
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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