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BioLiP Library

PDB CCD ID: 8YT
Number of entries in BioLiP: 1
Chemical formula: C17 H24 N2 O3
InChI: InChI=1S/C17H24N2O3/c1-11-10-14(11)15-4-2-13(22-15)3-5-16(20)19-8-6-12(7-9-19)17(18)21/h2,4,11-12,14H,3,5-10H2,1H3,(H2,18,21)/t11-,14-/m1/s1
InChIKey: KDDWUCROKBAIBA-BXUZGUMPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H]1C[C@H]1c2ccc(o2)CCC(=O)N3CCC(CC3)C(=O)N
CACTVS 3.385C[CH]1C[CH]1c2oc(CCC(=O)N3CCC(CC3)C(N)=O)cc2
OpenEye OEToolkits 2.0.6CC1CC1c2ccc(o2)CCC(=O)N3CCC(CC3)C(=O)N
CACTVS 3.385C[C@@H]1C[C@H]1c2oc(CCC(=O)N3CCC(CC3)C(N)=O)cc2
Name:1-[3-[5-[(1~{R},2~{R})-2-methylcyclopropyl]furan-2-yl]propanoyl]piperidine-4-carboxamide
ZINC: ZINC000053275627
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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