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BioLiP

PDB CCD ID: K9Z
Number of entries in BioLiP: 3
Chemical formula: C21 H24 N4 O2
InChI: InChI=1S/C21H24N4O2/c22-11-15-3-7-17(8-4-15)16-5-1-14(2-6-16)9-18(12-23)25-21(27)20-10-19(26)13-24-20/h1-8,18-20,24,26H,9-10,12-13,23H2,(H,25,27)/t18-,19-,20-/m0/s1
InChIKey: SNHLARAYZCCABX-UFYCRDLUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3C[CH](O)CN3
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(CN)NC(=O)C2CC(CN2)O)c3ccc(cc3)C#N
CACTVS 3.385NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3C[C@H](O)CN3
OpenEye OEToolkits 2.0.7c1cc(ccc1C[C@@H](CN)NC(=O)[C@@H]2C[C@@H](CN2)O)c3ccc(cc3)C#N
Name:(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-pyrrolidine-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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