SEQ2FUN

BioLiP

PDB CCD ID: A1BUN
Number of entries in BioLiP: 1
Chemical formula: C19 H29 N3 O7
InChI: InChI=1S/C19H29N3O7/c1-19(2,11-23)16(25)17(26)22-7-6-15(24)21-8-9-29-18(27)12-4-5-13(20)14(10-12)28-3/h4-5,10,16,23,25H,6-9,11,20H2,1-3H3,(H,21,24)(H,22,26)/t16-/m0/s1
InChIKey: CNWHTSRGHLDURV-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1N)C(=O)OCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO
ACDLabs 14.52Nc1ccc(cc1OC)C(=O)OCCNC(=O)CCNC(=O)C(O)C(C)(C)CO
OpenEye OEToolkits 3.1.0.0CC(C)(CO)C(C(=O)NCCC(=O)NCCOC(=O)c1ccc(c(c1)OC)N)O
OpenEye OEToolkits 3.1.0.0CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCOC(=O)c1ccc(c(c1)OC)N)O
CACTVS 3.385COc1cc(ccc1N)C(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
Name:2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl 4-amino-3-methoxybenzoate
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).