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BioLiP

PDB CCD ID: 3XV
Number of entries in BioLiP: 3
Chemical formula: C20 H25 N5 O3
InChI: InChI=1S/C20H25N5O3/c26-17(10-25-6-5-14-3-1-2-4-15(14)9-25)8-21-20(27)18-7-19(23-13-22-18)24-16-11-28-12-16/h1-4,7,13,16-17,26H,5-6,8-12H2,(H,21,27)(H,22,23,24)/t17-/m0/s1
InChIKey: ZKXZLIFRWWKZRY-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CCN(C2)C[C@H](CNC(=O)c3cc(ncn3)NC4COC4)O
CACTVS 3.385O[CH](CNC(=O)c1cc(NC2COC2)ncn1)CN3CCc4ccccc4C3
ACDLabs 12.01O=C(NCC(O)CN2Cc1ccccc1CC2)c4ncnc(NC3COC3)c4
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CCN(C2)CC(CNC(=O)c3cc(ncn3)NC4COC4)O
CACTVS 3.385O[C@@H](CNC(=O)c1cc(NC2COC2)ncn1)CN3CCc4ccccc4C3
Name:N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
ChEMBL: CHEMBL4060831
ZINC: ZINC000220110600
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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