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BioLiP

PDB CCD ID: S9M
Number of entries in BioLiP: 1
Chemical formula: C9 H10 F2 N2 O
InChI: InChI=1S/C9H10F2N2O/c10-5-3-6(8-1-2-12-13-8)9(14)7(11)4-5/h3-4,8,12-14H,1-2H2
InChIKey: OZEHKQMLTPTKCZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1c(F)cc(F)cc1[C@H]2CCNN2
ACDLabs 12.01C2(c1c(O)c(cc(c1)F)F)NNCC2
OpenEye OEToolkits 2.0.7c1c(cc(c(c1[C@H]2CCNN2)O)F)F
CACTVS 3.385Oc1c(F)cc(F)cc1[CH]2CCNN2
OpenEye OEToolkits 2.0.7c1c(cc(c(c1C2CCNN2)O)F)F
Name:2,4-difluoro-6-[(3S)-pyrazolidin-3-yl]phenol
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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