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BioLiP

PDB CCD ID: AY7
Number of entries in BioLiP: 3
Chemical formula: C20 H18 Cl F2 N5 O3
InChI: InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
InChIKey: VOVZXURTCKPRDQ-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=O)c2cc(c(nc2)N3CCC(C3)O)c4ccn[nH]4)OC(F)(F)Cl
CACTVS 3.385O[C@@H]1CCN(C1)c2ncc(cc2c3[nH]ncc3)C(=O)Nc4ccc(OC(F)(F)Cl)cc4
CACTVS 3.385O[CH]1CCN(C1)c2ncc(cc2c3[nH]ncc3)C(=O)Nc4ccc(OC(F)(F)Cl)cc4
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=O)c2cc(c(nc2)N3CC[C@H](C3)O)c4ccn[nH]4)OC(F)(F)Cl
Name:asciminib
ChEMBL: CHEMBL4208229
DrugBank: DB12597
ZINC: ZINC000150275965
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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