SEQ2FUN

BioLiP

PDB CCD ID: 4NK
Number of entries in BioLiP: 23
Chemical formula: C17 H29 N5 O8 S
InChI: InChI=1S/C17H27N5O8S/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)31(30)8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/p+2/t10-,11-,12-,31-/m0/s1
InChIKey: SJHLSLUUWIBQNS-HBCRSHFUSA-P
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)S(=O)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])C(=O)O
OpenEye OEToolkits 1.9.2C[N+](C)(C)C(Cc1c[nH]c(n1)S(=O)CC(C(=O)O)NC(=O)CCC(C(=O)O)[NH3+])C(=O)O
CACTVS 3.385C[N+](C)(C)[CH](Cc1c[nH]c(n1)[S](=O)C[CH](NC(=O)CC[CH]([NH3+])C(O)=O)C(O)=O)C(O)=O
CACTVS 3.385C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)[S@@](=O)C[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(O)=O)C(O)=O
ACDLabs 12.01OC(C(CCC(=O)NC(C(O)=O)CS(=O)c1ncc(n1)CC(C(=O)O)[N+](C)(C)C)[NH3+])=O
Name:(1S)-1-carboxy-4-({(1R)-1-carboxy-2-[(S)-{4-[(2S)-2-carboxy-2-(trimethylammonio)ethyl]-1H-imidazol-2-yl}sulfinyl]ethyl}amino)-4-oxobutan-1-aminium
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).