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BioLiP

PDB CCD ID: WGI
Number of entries in BioLiP: 1
Chemical formula: C25 H35 N3 O5
InChI: InChI=1S/C25H35N3O5/c29-15-20(13-19-9-12-26-22(19)30)27-23(31)21-14-25(10-5-2-6-11-25)17-28(21)24(32)33-16-18-7-3-1-4-8-18/h1,3-4,7-8,19-21,29H,2,5-6,9-17H2,(H,26,30)(H,27,31)/t19-,20-,21-/m0/s1
InChIKey: FJAFSQQJWASIET-ACRUOGEOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1NCCC1CC(CO)NC(=O)C1CC2(CCCCC2)CN1C(=O)OCc1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)N2CC3(CCCCC3)CC2C(=O)NC(CC4CCNC4=O)CO
CACTVS 3.385OC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2CC3(CCCCC3)CN2C(=O)OCc4ccccc4
CACTVS 3.385OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2CC3(CCCCC3)CN2C(=O)OCc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)N2CC3(CCCCC3)C[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO
Name:benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.5]decane-2-carboxylate
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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