SEQ2FUN

BioLiP

PDB CCD ID: H1H
Number of entries in BioLiP: 1
Chemical formula: C24 H32 N2 O6
InChI: InChI=1S/C24H32N2O6/c1-15(2)9-8-12-32-22-14-19(18(23(27)28)13-21(22)31-5)26-24(29)25-16(3)17-10-6-7-11-20(17)30-4/h6-7,10-11,13-16H,8-9,12H2,1-5H3,(H,27,28)(H2,25,26,29)/t16-/m0/s1
InChIKey: UFAFCKVYKJIJTR-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CCCOc1cc(c(cc1OC)C(=O)O)NC(=O)NC(C)c2ccccc2OC
OpenEye OEToolkits 2.0.6C[C@@H](c1ccccc1OC)NC(=O)Nc2cc(c(cc2C(=O)O)OC)OCCCC(C)C
CACTVS 3.385COc1ccccc1[C@H](C)NC(=O)Nc2cc(OCCCC(C)C)c(OC)cc2C(O)=O
CACTVS 3.385COc1ccccc1[CH](C)NC(=O)Nc2cc(OCCCC(C)C)c(OC)cc2C(O)=O
Name:5-methoxy-2-[[(1~{S})-1-(2-methoxyphenyl)ethyl]carbamoylamino]-4-(4-methylpentoxy)benzoic acid
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).