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BioLiP

PDB CCD ID: XQO
Number of entries in BioLiP: 2
Chemical formula: C13 H26 N2 O4
InChI: InChI=1S/C13H26N2O4/c1-3-4-5-6-15-9(7-11(17)14-2)12(18)13(19)10(15)8-16/h9-10,12-13,16,18-19H,3-8H2,1-2H3,(H,14,17)/t9-,10+,12-,13+/m0/s1
InChIKey: NZYWNYJYZSBEBH-JULQROHOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCN1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1CC(=O)NC
OpenEye OEToolkits 1.7.6CCCCCN1C(C(C(C1CO)O)O)CC(=O)NC
OpenEye OEToolkits 1.7.6CCCCCN1[C@H]([C@@H]([C@@H]([C@H]1CO)O)O)CC(=O)NC
CACTVS 3.385CCCCCN1[CH](CO)[CH](O)[CH](O)[CH]1CC(=O)NC
Name:2-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide
ZINC: ZINC000263620820
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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