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BioLiP

PDB CCD ID: K9Q
Number of entries in BioLiP: 2
Chemical formula: C20 H25 N3 O2
InChI: InChI=1S/C20H25N3O2/c21-12-17(23-20(25)19-11-18(24)13-22-19)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-19,22,24H,10-13,21H2,(H,23,25)/t17-,18+,19-/m0/s1
InChIKey: WUFQVJYTXQDLCX-OTWHNJEPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[CH](Cc1ccc(cc1)c2ccccc2)NC(=O)[CH]3C[CH](O)CN3
CACTVS 3.385NC[C@H](Cc1ccc(cc1)c2ccccc2)NC(=O)[C@@H]3C[C@@H](O)CN3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)CC(CN)NC(=O)C3CC(CN3)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)C[C@@H](CN)NC(=O)[C@@H]3C[C@H](CN3)O
Name:(2~{S},4~{R})-~{N}-[(2~{S})-1-azanyl-3-(4-phenylphenyl)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).
  • 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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