SEQ2FUN

BioLiP

PDB CCD ID: 545
Number of entries in BioLiP: 1
Chemical formula: C21 H33 N3 O9
InChI: InChI=1S/C21H33N3O9/c1-2-3-8-33-20(30)16(17-18(28)21(31,11-25)15(27)10-24(17)32)23-19(29)14(22)9-12-4-6-13(26)7-5-12/h4-7,14-18,25-28,31-32H,2-3,8-11,22H2,1H3,(H,23,29)/t14-,15-,16-,17-,18-,21-/m0/s1
InChIKey: IPZUTNGJHRAITA-FULAYSDLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCOC(=O)C(C1C(C(C(CN1O)O)(CO)O)O)NC(=O)C(Cc2ccc(cc2)O)N
CACTVS 3.341CCCCOC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H]2[C@H](O)[C@](O)(CO)[C@@H](O)CN2O
ACDLabs 10.04O=C(OCCCC)C(NC(=O)C(N)Cc1ccc(O)cc1)C2N(O)CC(O)C(O)(C2O)CO
OpenEye OEToolkits 1.5.0CCCCOC(=O)[C@H]([C@H]1[C@@H]([C@@]([C@H](C[N@@]1O)O)(CO)O)O)NC(=O)[C@H](Cc2ccc(cc2)O)N
CACTVS 3.341CCCCOC(=O)[CH](NC(=O)[CH](N)Cc1ccc(O)cc1)[CH]2[CH](O)[C](O)(CO)[CH](O)CN2O
Name:[2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID BUTYL ESTER;
SB-243545
ZINC: ZINC000014967094
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).