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BioLiP

PDB CCD ID: K9W
Number of entries in BioLiP: 3
Chemical formula: C21 H24 N4 O
InChI: InChI=1S/C21H24N4O/c22-13-16-5-9-18(10-6-16)17-7-3-15(4-8-17)12-19(14-23)25-21(26)20-2-1-11-24-20/h3-10,19-20,24H,1-2,11-12,14,23H2,(H,25,26)/t19-,20-/m0/s1
InChIKey: NVHUWMJPJVDTBQ-PMACEKPBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3CCCN3
CACTVS 3.385NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3CCCN3
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(CN)NC(=O)C2CCCN2)c3ccc(cc3)C#N
OpenEye OEToolkits 2.0.7c1cc(ccc1C[C@@H](CN)NC(=O)[C@@H]2CCCN2)c3ccc(cc3)C#N
Name:(2~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]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).
  • 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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