SEQ2FUN

BioLiP

PDB CCD ID: NIR
Number of entries in BioLiP: 1
Chemical formula: C11 H18 N2 O4
InChI: InChI=1S/C11H18N2O4/c1-6-8(14)9(15)11(17-6)13-4-2-3-7(5-13)10(12)16/h2-3,6-9,11,14-15H,4-5H2,1H3,(H2,12,16)/t6-,7+,8-,9-,11+/m1/s1
InChIKey: MYKCTORFOIHUSG-LALMQGGXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1C(C(C(O1)N2CC=CC(C2)C(=O)N)O)O
CACTVS 3.341C[C@H]1O[C@@H]([C@H](O)[C@@H]1O)N2CC=C[C@@H](C2)C(N)=O
ACDLabs 10.04O=C(N)C1C=CCN(C1)C2OC(C(O)C2O)C
OpenEye OEToolkits 1.5.0C[C@@H]1[C@H]([C@H](C(O1)N2CC=CC(C2)C(=O)N)O)O
CACTVS 3.341C[CH]1O[CH]([CH](O)[CH]1O)N2CC=C[CH](C2)C(N)=O
Name:3-(AMINOCARBONYL)-1-[(3R,4S,5R)-3,4-DIHYDROXY-5-METHYLTETRAHYDRO-2-FURANYL]PYRIDINIUM
ZINC: ZINC000058649987
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).