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BioLiP

PDB CCD ID: Y2M
Number of entries in BioLiP: 1
Chemical formula: C15 H21 N3 O3
InChI: InChI=1S/C15H21N3O3/c1-11-2-5-13(21-11)14(19)17-6-8-18(9-7-17)15(20)16-10-12-3-4-12/h2,5,12H,3-4,6-10H2,1H3,(H,16,20)
InChIKey: ZXYKAGVWWGHBFN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3
ACDLabs 12.01N3(C(=O)NCC1CC1)CCN(C(c2ccc(C)o2)=O)CC3
OpenEye OEToolkits 2.0.7Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCC3CC3
Name:N-(cyclopropylmethyl)-4-(5-methylfuran-2-carbonyl)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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