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BioLiP Library

PDB CCD ID: W2C
Number of entries in BioLiP: 6
Chemical formula: C22 H24 N4 O2
InChI: InChI=1S/C22H24N4O2/c23-13-16-3-7-18(8-4-16)17-5-1-15(2-6-17)11-19(14-24)26-22(28)21-12-20(27)9-10-25-21/h1-8,14,19-21,24-25,27H,9-12H2,(H,26,28)/b24-14+/t19-,20-,21-/m0/s1
InChIKey: IOCQAXABAZCRSK-QCXLXSPFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2[H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3C[C@H](CCN3)O
OpenEye OEToolkits 1.9.2c1cc(ccc1CC(C=N)NC(=O)C2CC(CCN2)O)c3ccc(cc3)C#N
CACTVS 3.385O[CH]1CCN[CH](C1)C(=O)N[CH](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N
CACTVS 3.385O[C@H]1CCN[C@@H](C1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N
ACDLabs 12.01O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3NCCC(O)C3
Name:(2S,4S)-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-piperidine-2-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)(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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