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BioLiP

PDB CCD ID: MD8
Number of entries in BioLiP: 2
Chemical formula: C21 H25 N3 O3
InChI: InChI=1S/C21H25N3O3/c22-18(13-15-5-2-1-3-6-15)21(27)24-12-4-7-19(24)20(26)23-14-16-8-10-17(25)11-9-16/h1-3,5-6,8-11,18-19,25H,4,7,12-14,22H2,(H,23,26)/t18-,19+/m1/s1
InChIKey: FQTMKKZTHOHYNU-MOPGFXCFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(cc3)O)N
CACTVS 3.385N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(O)cc3
CACTVS 3.385N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(O)cc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)O)N
Name:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(4-hydroxyphenyl)methyl]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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