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BioLiP

PDB CCD ID: Y2J
Number of entries in BioLiP: 1
Chemical formula: C13 H18 Cl N3 O4
InChI: InChI=1S/C13H18ClN3O4/c1-20-9-4-15-13(19)17-7-5-16(6-8-17)12(18)10-2-3-11(14)21-10/h2-3H,4-9H2,1H3,(H,15,19)
InChIKey: VHIWNIAUJINVEH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCNC(=O)N1CCN(CC1)C(=O)c2oc(Cl)cc2
OpenEye OEToolkits 2.0.7COCCNC(=O)N1CCN(CC1)C(=O)c2ccc(o2)Cl
ACDLabs 12.01N2(CCN(C(c1ccc(Cl)o1)=O)CC2)C(NCCOC)=O
Name:4-(5-chlorofuran-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
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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