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BioLiP

PDB CCD ID: X4U
Number of entries in BioLiP: 6
Chemical formula: C24 H26 Cl N5 O3
InChI: InChI=1S/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31)
InChIKey: VLIUIBXPEDFJRF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)c3ccccc3Cl
OpenEye OEToolkits 2.0.7c1ccc(cc1)N(c2ccccc2Cl)c3ncc(cn3)C(=O)NCCCCCCC(=O)NO
ACDLabs 12.01ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1Cl)c1ccccc1
Name:Citarinostat;
2-[(2-chlorophenyl)(phenyl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
ChEMBL: CHEMBL3693786
DrugBank: DB15449
ZINC: ZINC000098023187
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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