SEQ2FUN

BioLiP

PDB CCD ID: 3ZH
Number of entries in BioLiP: 0
Chemical formula: C31 H51 N3 O4
InChI: InChI=1S/C31H51N3O4/c32-29(31(37)38)24-28-25-33(22-16-9-5-2-1-3-8-15-21-30(35)36)26-34(28)23-17-10-6-4-7-12-18-27-19-13-11-14-20-27/h11,13-14,19-20,25,29H,1-10,12,15-18,21-24,26,32H2,(H,35,36)(H,37,38)/t29-/m0/s1
InChIKey: XLNHNIRWMHVKSE-LJAQVGFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](CC1=CN(CCCCCCCCCCC(O)=O)CN1CCCCCCCCc2ccccc2)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)CCCCCCCCN2CN(C=C2C[C@@H](C(=O)O)N)CCCCCCCCCCC(=O)O
ACDLabs 12.01O=C(O)C(N)CC1=CN(CCCCCCCCCCC(=O)O)CN1CCCCCCCCc2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)CCCCCCCCN2CN(C=C2CC(C(=O)O)N)CCCCCCCCCCC(=O)O
CACTVS 3.385N[C@@H](CC1=CN(CCCCCCCCCCC(O)=O)CN1CCCCCCCCc2ccccc2)C(O)=O
Name:11-{4-[(2S)-2-amino-2-carboxyethyl]-3-(8-phenyloctyl)-2,3-dihydro-1H-imidazol-1-yl}undecanoic acid
ZINC: ZINC000263621223
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).