SEQ2FUN

BioLiP

PDB CCD ID: D38
Number of entries in BioLiP: 1
Chemical formula: C22 H31 N5 O5
InChI: InChI=1S/C22H31N5O5/c1-14(2)18(20(28)24-19(22(31)32)5-3-4-10-23)11-17-13-27(26-25-17)12-15-6-8-16(9-7-15)21(29)30/h6-9,13-14,18-19H,3-5,10-12,23H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t18-,19-/m0/s1
InChIKey: ZFYKXBBWZOQIRM-OALUTQOASA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(C)[CH](Cc1cn(Cc2ccc(cc2)C(O)=O)nn1)C(=O)N[CH](CCCCN)C(O)=O
OpenEye OEToolkits 1.7.0CC(C)[C@H](Cc1cn(nn1)Cc2ccc(cc2)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
ACDLabs 11.02O=C(O)C(NC(=O)C(C(C)C)Cc1nnn(c1)Cc2ccc(C(=O)O)cc2)CCCCN
OpenEye OEToolkits 1.7.0CC(C)C(Cc1cn(nn1)Cc2ccc(cc2)C(=O)O)C(=O)NC(CCCCN)C(=O)O
CACTVS 3.352CC(C)[C@H](Cc1cn(Cc2ccc(cc2)C(O)=O)nn1)C(=O)N[C@@H](CCCCN)C(O)=O
Name:N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-yl]methyl}-3-methylbutanoyl]-L-lysine
ZINC: ZINC000058660778
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).