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BioLiP

PDB CCD ID: 0LB
Number of entries in BioLiP: 1
Chemical formula: C22 H27 F N4 O2
InChI: InChI=1S/C22H27FN4O2/c23-16-5-7-17(8-6-16)26-11-13-27(14-12-26)21(29)19-4-2-1-3-18(19)20(28)25-22(15-24)9-10-22/h5-8,18-19H,1-4,9-14H2,(H,25,28)/t18-,19-/m1/s1
InChIKey: GHDIYQHGVKVLJX-RTBURBONSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N)F
ACDLabs 12.01O=C(N2CCN(c1ccc(F)cc1)CC2)C4CCCCC4C(=O)NC3(C#N)CC3
CACTVS 3.370Fc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N
OpenEye OEToolkits 1.7.6c1cc(ccc1N2CCN(CC2)C(=O)C3CCCCC3C(=O)NC4(CC4)C#N)F
CACTVS 3.370Fc1ccc(cc1)N2CCN(CC2)C(=O)[CH]3CCCC[CH]3C(=O)NC4(CC4)C#N
Name:(1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide
ChEMBL: CHEMBL2070936
ZINC: ZINC000084689572
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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