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BioLiP

PDB CCD ID: WVM
Number of entries in BioLiP: 1
Chemical formula: C15 H21 F N4 O3
InChI: InChI=1S/C15H21FN4O3/c1-10(21)6-17-11-5-12(19-9-18-11)20-7-14(3-2-4-14)15(16,8-20)13(22)23/h5,9-10,21H,2-4,6-8H2,1H3,(H,22,23)(H,17,18,19)/t10-,15+/m1/s1
InChIKey: VUGBTOAPDMYPIQ-BMIGLBTASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CNc1cc(ncn1)N2CC3(CCC3)C(C2)(C(=O)O)F)O
CACTVS 3.385C[C@@H](O)CNc1cc(ncn1)N2CC3(CCC3)[C@](F)(C2)C(O)=O
ACDLabs 12.01c3nc(NCC(C)O)cc(N2CC1(CCC1)C(C2)(C(O)=O)F)n3
OpenEye OEToolkits 2.0.7C[C@H](CNc1cc(ncn1)N2C[C@@](C3(C2)CCC3)(C(=O)O)F)O
CACTVS 3.385C[CH](O)CNc1cc(ncn1)N2CC3(CCC3)[C](F)(C2)C(O)=O
Name:(8S)-8-fluoro-6-(6-{[(2R)-2-hydroxypropyl]amino}pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
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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