SEQ2FUN

BioLiP

PDB CCD ID: A1BUP
Number of entries in BioLiP: 1
Chemical formula: C20 H31 N3 O7
InChI: InChI=1S/C20H31N3O7/c1-4-29-15-11-13(5-6-14(15)21)19(28)30-10-9-22-16(25)7-8-23-18(27)17(26)20(2,3)12-24/h5-6,11,17,24,26H,4,7-10,12,21H2,1-3H3,(H,22,25)(H,23,27)/t17-/m0/s1
InChIKey: OCQYDVBBQAPQRP-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCOc1cc(ccc1N)C(=O)OCCNC(=O)CCNC(=O)C(C(C)(C)CO)O
CACTVS 3.385CCOc1cc(ccc1N)C(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
ACDLabs 14.52CCOc1cc(ccc1N)C(=O)OCCNC(=O)CCNC(=O)C(O)C(C)(C)CO
OpenEye OEToolkits 3.1.0.0CCOc1cc(ccc1N)C(=O)OCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O
CACTVS 3.385CCOc1cc(ccc1N)C(=O)OCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO
Name:2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl 4-amino-3-ethoxybenzoate
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).