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BioLiP

PDB CCD ID: D8M
Number of entries in BioLiP: 1
Chemical formula: C13 H19 N3 O4
InChI: InChI=1S/C13H19N3O4/c14-6-10-13(19)12(18)9(20-10)5-11(17)16-7-8-3-1-2-4-15-8/h1-4,9-10,12-13,18-19H,5-7,14H2,(H,16,17)/t9-,10+,12-,13+/m0/s1
InChIKey: BIGFPMOCLWRIMB-JULQROHOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[CH]1O[CH](CC(=O)NCc2ccccn2)[CH](O)[CH]1O
CACTVS 3.385NC[C@H]1O[C@@H](CC(=O)NCc2ccccn2)[C@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6c1ccnc(c1)CNC(=O)CC2C(C(C(O2)CN)O)O
OpenEye OEToolkits 2.0.6c1ccnc(c1)CNC(=O)C[C@H]2[C@@H]([C@@H]([C@H](O2)CN)O)O
ACDLabs 12.01OC2C(CC(=O)NCc1ccccn1)OC(C2O)CN
Name:2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-(pyridin-2-ylmethyl)acetamide
ZINC: ZINC000225394883
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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