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BioLiP Library

PDB CCD ID: 1IX
Number of entries in BioLiP: 3
Chemical formula: C24 H21 Cl F N5 O3
InChI: InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1
InChIKey: MOWXJLUYGFNTAL-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1ccc(nn1)[C@H](c2cc(c(cc2Cl)F)c3c4ccc(cc4ncn3)N5CCOCC5)O
CACTVS 3.385COc1ccc(nn1)[CH](O)c2cc(c(F)cc2Cl)c3ncnc4cc(ccc34)N5CCOCC5
OpenEye OEToolkits 3.1.0.0COc1ccc(nn1)C(c2cc(c(cc2Cl)F)c3c4ccc(cc4ncn3)N5CCOCC5)O
CACTVS 3.385COc1ccc(nn1)[C@@H](O)c2cc(c(F)cc2Cl)c3ncnc4cc(ccc34)N5CCOCC5
Name:(~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;
Nedisertib
ChEMBL: CHEMBL4297629
DrugBank: DB16252
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)(download the PDF file).
  • 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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