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BioLiP

PDB CCD ID: WGE
Number of entries in BioLiP: 1
Chemical formula: C24 H33 N3 O5
InChI: InChI=1S/C24H33N3O5/c28-14-19(12-18-8-11-25-21(18)29)26-22(30)20-13-24(9-4-5-10-24)16-27(20)23(31)32-15-17-6-2-1-3-7-17/h1-3,6-7,18-20,28H,4-5,8-16H2,(H,25,29)(H,26,30)/t18-,19-,20-/m0/s1
InChIKey: UPLVOZIJJKLXEQ-UFYCRDLUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)N2CC3(CCCC3)C[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO
CACTVS 3.385OC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2CC3(CCCC3)CN2C(=O)OCc4ccccc4
CACTVS 3.385OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2CC3(CCCC3)CN2C(=O)OCc4ccccc4
ACDLabs 12.01O=C1NCCC1CC(CO)NC(=O)C1CC2(CCCC2)CN1C(=O)OCc1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)N2CC3(CCCC3)CC2C(=O)NC(CC4CCNC4=O)CO
Name:benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.4]nonane-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)(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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