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BioLiP Library

PDB CCD ID: 3PQ
Number of entries in BioLiP: 1
Chemical formula: C13 H14 Cl N3 O4
InChI: InChI=1S/C13H14ClN3O4/c1-13(11(19)16-12(20)17-13)7-15-10(18)6-21-9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3,(H,15,18)(H2,16,17,19,20)/t13-/m1/s1
InChIKey: LNIRXDCIYOBRPL-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
ACDLabs 12.01O=C(NCC1(C(=O)NC(=O)N1)C)COc2ccc(Cl)cc2
CACTVS 3.385C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
OpenEye OEToolkits 1.9.2CC1(C(=O)NC(=O)N1)CNC(=O)COc2ccc(cc2)Cl
OpenEye OEToolkits 1.9.2C[C@]1(C(=O)NC(=O)N1)CNC(=O)COc2ccc(cc2)Cl
Name:2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}acetamide
ChEMBL: CHEMBL3358151
ZINC: ZINC000219659463
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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