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BioLiP

PDB CCD ID: 2P8
Number of entries in BioLiP: 1
Chemical formula: C19 H27 N3 O4
InChI: InChI=1S/C19H27N3O4/c23-13-17(24)15-8-4-10-21(15)18(25)16-9-5-11-22(16)19(26)20-12-14-6-2-1-3-7-14/h1-3,6-7,15-17,23-24H,4-5,8-13H2,(H,20,26)/t15-,16-,17-/m0/s1
InChIKey: KPSYULVHJGJVEA-ULQDDVLXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC[CH](O)[CH]1CCCN1C(=O)[CH]2CCCN2C(=O)NCc3ccccc3
CACTVS 3.370OC[C@H](O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)NCc3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNC(=O)N2CCCC2C(=O)N3CCCC3C(CO)O
ACDLabs 12.01O=C(N1C(C(O)CO)CCC1)C3N(C(=O)NCc2ccccc2)CCC3
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3[C@H](CO)O
Name:(2S)-N-benzyl-2-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidine-1-carboxamide
ZINC: ZINC000095920866
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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