SEQ2FUN

BioLiP

PDB CCD ID: 2SO
Number of entries in BioLiP: 0
Chemical formula: C24 H38 N3 O4
InChI: InChI=1S/C24H37N3O4/c25-23(24(30)31)16-21-17-26(15-13-22(29)18-28)19-27(21)14-9-4-2-1-3-6-10-20-11-7-5-8-12-20/h5,7-8,11-12,17,19,22-23,28-29H,1-4,6,9-10,13-16,18,25H2/p+1/t22-,23+/m1/s1
InChIKey: PZWWHPFQBVZCHO-PKTZIBPZSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCCCCCCCn2c[n+](cc2C[C@@H](C(=O)O)N)CC[C@H](CO)O
CACTVS 3.370N[CH](Cc1c[n+](CC[CH](O)CO)cn1CCCCCCCCc2ccccc2)C(O)=O
CACTVS 3.370N[C@@H](Cc1c[n+](CC[C@@H](O)CO)cn1CCCCCCCCc2ccccc2)C(O)=O
ACDLabs 12.01O=C(O)C(N)Cc1c[n+](cn1CCCCCCCCc2ccccc2)CCC(O)CO
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCCCCCCCn2c[n+](cc2CC(C(=O)O)N)CCC(CO)O
Name:3-{3-[(3R)-3,4-dihydroxybutyl]-1-(8-phenyloctyl)-1H-imidazol-3-ium-5-yl}-L-alanine
ZINC: ZINC000098208261
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).