SEQ2FUN

BioLiP

PDB CCD ID: RO4
Number of entries in BioLiP: 1
Chemical formula: C19 H35 N3 O6
InChI: InChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1
InChIKey: XKRONJXEXGFBRZ-ZNMIVQPWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)CC(=O)NO
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)CC(=O)NO
ACDLabs 10.04O=C(NO)CC(C(=O)NC(C(=O)NC(C(=O)OCC)C)CC(C)C)CC(C)C
CACTVS 3.341CCOC(=O)[CH](C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)CC(=O)NO
Name:[[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEUCINYL]-ALANINE ETHYL ESTER
ChEMBL: CHEMBL92608
DrugBank: DB08482
ZINC: ZINC000003801503
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).