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BioLiP

PDB CCD ID: ZL3
Number of entries in BioLiP: 1
Chemical formula: C14 H21 N3 O3
InChI: InChI=1S/C14H21N3O3/c1-10(2)15-14(19)16-6-7-17(11(3)9-16)13(18)12-5-4-8-20-12/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,15,19)/t11-/m1/s1
InChIKey: VFOPSAKXHHWNTF-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CN(CCN1C(=O)c2ccco2)C(=O)NC(C)C
CACTVS 3.385CC(C)NC(=O)N1CCN([CH](C)C1)C(=O)c2occc2
CACTVS 3.385CC(C)NC(=O)N1CCN([C@@H](C)C1)C(=O)c2occc2
ACDLabs 12.01O=C(N1CCN(CC1C)C(=O)NC(C)C)c1ccco1
OpenEye OEToolkits 2.0.7C[C@H]1CN(CCN1C(=O)c2ccco2)C(=O)NC(C)C
Name:(3R)-4-(furan-2-carbonyl)-3-methyl-N-(propan-2-yl)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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