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BioLiP

PDB CCD ID: JXV
Number of entries in BioLiP: 4
Chemical formula: C20 H19 N3 O3
InChI: InChI=1S/C20H19N3O3/c24-17(14-4-2-1-3-5-14)12-21-20-11-16(22-13-23-20)15-6-7-18-19(10-15)26-9-8-25-18/h1-7,10-11,13,17,24H,8-9,12H2,(H,21,22,23)/t17-/m0/s1
InChIKey: GLHLIDXOLIDWKE-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(CNc2cc(ncn2)c3ccc4c(c3)OCCO4)O
CACTVS 3.385O[C@@H](CNc1cc(ncn1)c2ccc3OCCOc3c2)c4ccccc4
CACTVS 3.385O[CH](CNc1cc(ncn1)c2ccc3OCCOc3c2)c4ccccc4
ACDLabs 12.01c1(ccc2c(c1)OCCO2)c3cc(ncn3)NCC(O)c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@H](CNc2cc(ncn2)c3ccc4c(c3)OCCO4)O
Name:(1R)-2-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}-1-phenylethan-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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