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BioLiP

PDB CCD ID: 629
Number of entries in BioLiP: 1
Chemical formula: C17 H25 N3 O9
InChI: InChI=1S/C17H25N3O9/c18-10(5-8-1-3-9(22)4-2-8)15(25)19-12(16(26)27)13-14(24)17(28,7-21)11(23)6-20(13)29/h1-4,10-14,21-24,28-29H,5-7,18H2,(H,19,25)(H,26,27)/t10-,11-,12-,13-,14-,17-/m0/s1
InChIKey: YNVYTCBBBGXDHW-NCBDHNCWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H](C(=O)N[C@@H]([C@H]2[C@@H]([C@@]([C@H](C[N@@]2O)O)(CO)O)O)C(=O)O)N)O
ACDLabs 10.04O=C(O)C(NC(=O)C(N)Cc1ccc(O)cc1)C2N(O)CC(O)C(O)(C2O)CO
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(C(=O)NC(C2C(C(C(CN2O)O)(CO)O)O)C(=O)O)N)O
CACTVS 3.341N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@H]2[C@H](O)[C@](O)(CO)[C@@H](O)CN2O)C(O)=O
CACTVS 3.341N[CH](Cc1ccc(O)cc1)C(=O)N[CH]([CH]2[CH](O)[C](O)(CO)[CH](O)CN2O)C(O)=O
Name:[2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID;
SB-239629
ChEMBL: CHEMBL1230459
ZINC: ZINC000014967090
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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