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BioLiP

PDB CCD ID: 21Y
Number of entries in BioLiP: 1
Chemical formula: C16 H21 Cl2 N3 O3
InChI: InChI=1S/C16H21Cl2N3O3/c1-3-15(22)20-4-6-21(7-5-20)16(23)10-19-13-8-11(17)12(18)9-14(13)24-2/h8-9,19H,3-7,10H2,1-2H3
InChIKey: OUZHHLJHIYIRIB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N1CCN(C(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2OC
OpenEye OEToolkits 1.7.6CCC(=O)N1CCN(CC1)C(=O)CNc2cc(c(cc2OC)Cl)Cl
CACTVS 3.385CCC(=O)N1CCN(CC1)C(=O)CNc2cc(Cl)c(Cl)cc2OC
Name:1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)propan-1-one
ZINC: ZINC000095921175
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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