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BioLiP Library

PDB CCD ID: BA4
Number of entries in BioLiP: 0
Chemical formula: C17 H23 N3 O7
InChI: InChI=1S/C17H23N3O7/c1-2-6-12(22)19-13-15(24)14(23)11(9-21)26-16(13)20-27-17(25)18-10-7-4-3-5-8-10/h3-5,7-8,11,13-15,21,23-24H,2,6,9H2,1H3,(H,18,25)(H,19,22)/b20-16-/t11-,13-,14-,15-/m1/s1
InChIKey: ITVRELFVFCOUMV-ZVZWZHPPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NOC(=O)Nc2ccccc2
CACTVS 3.341CCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O\C1=N/OC(=O)Nc2ccccc2
OpenEye OEToolkits 1.5.0CCCC(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)CO)O)O
ACDLabs 10.04O=C(O\N=C1/OC(CO)C(O)C(O)C1NC(=O)CCC)Nc2ccccc2
OpenEye OEToolkits 1.5.0CCCC(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O
Name:[[(3R,4R,5S,6R)-3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate;
N-butyryl-PUGNAc
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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