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BioLiP

PDB CCD ID: ZLH
Number of entries in BioLiP: 1
Chemical formula: C15 H21 N3 O3
InChI: InChI=1S/C15H21N3O3/c1-11-10-17(14(19)13-3-2-8-21-13)6-7-18(11)15(20)16-9-12-4-5-12/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,16,20)/t11-/m0/s1
InChIKey: ICUJAPAHFNAKBW-NSHDSACASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N1CCN(C(=O)NCC2CC2)C(C)C1)c1ccco1
CACTVS 3.385C[C@@H]1CN(CCN1C(=O)NCC2CC2)C(=O)c3occc3
CACTVS 3.385C[CH]1CN(CCN1C(=O)NCC2CC2)C(=O)c3occc3
OpenEye OEToolkits 2.0.7CC1CN(CCN1C(=O)NCC2CC2)C(=O)c3ccco3
OpenEye OEToolkits 2.0.7C[C@@H]1CN(CCN1C(=O)NCC2CC2)C(=O)c3ccco3
Name:(2S)-N-(cyclopropylmethyl)-4-(furan-2-carbonyl)-2-methylpiperazine-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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