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BioLiP

PDB CCD ID: ZMN
Number of entries in BioLiP: 1
Chemical formula: C20 H24 Br N3 O4
InChI: InChI=1S/C20H24BrN3O4/c1-15-4-2-5-16(14-15)27-13-3-8-22-20(26)24-11-9-23(10-12-24)19(25)17-6-7-18(21)28-17/h2,4-7,14H,3,8-13H2,1H3,(H,22,26)
InChIKey: SCRILDURHLVTAB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc(c1)OCCCNC(=O)N2CCN(CC2)C(=O)c3ccc(o3)Br
CACTVS 3.385Cc1cccc(OCCCNC(=O)N2CCN(CC2)C(=O)c3oc(Br)cc3)c1
ACDLabs 12.01O=C(N1CCN(CC1)C(=O)NCCCOc1cc(C)ccc1)c1ccc(Br)o1
Name:4-(5-bromofuran-2-carbonyl)-N-[3-(3-methylphenoxy)propyl]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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