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BioLiP

PDB CCD ID: WID
Number of entries in BioLiP: 1
Chemical formula: C20 H19 F N6 O2
InChI: InChI=1S/C20H19FN6O2/c21-17-9-14(18-5-7-24-25-18)10-23-20(17)29-16-3-1-13(2-4-16)19-6-8-27(26-19)11-15(22)12-28/h1-10,15,28H,11-12,22H2,(H,24,25)/t15-/m0/s1
InChIKey: NQHGXSVGARINPB-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1c2ccn(n2)C[C@@H](CO)N)Oc3c(cc(cn3)c4ccn[nH]4)F
CACTVS 3.385N[C@H](CO)Cn1ccc(n1)c2ccc(Oc3ncc(cc3F)c4[nH]ncc4)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1c2ccn(n2)CC(CO)N)Oc3c(cc(cn3)c4ccn[nH]4)F
CACTVS 3.385N[CH](CO)Cn1ccc(n1)c2ccc(Oc3ncc(cc3F)c4[nH]ncc4)cc2
Name:(2~{S})-2-azanyl-3-[3-[4-[3-fluoranyl-5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxyphenyl]pyrazol-1-yl]propan-1-ol
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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