SEQ2FUN

BioLiP

PDB CCD ID: M80
Number of entries in BioLiP: 1
Chemical formula: C26 H26 N2 O5
InChI: InChI=1S/C26H26N2O5/c29-24(30)16-13-19-11-14-22(15-12-19)27-25(31)23(17-20-7-3-1-4-8-20)28-26(32)33-18-21-9-5-2-6-10-21/h1-12,14-15,23H,13,16-18H2,(H,27,31)(H,28,32)(H,29,30)/t23-/m0/s1
InChIKey: UUUSYJRIAPGCQL-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352OC(=O)CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3)cc1
OpenEye OEToolkits 1.6.1c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)CCC(=O)O)NC(=O)OCc3ccccc3
CACTVS 3.352OC(=O)CCc1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3)cc1
ACDLabs 10.04O=C(O)CCc1ccc(cc1)NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3
OpenEye OEToolkits 1.6.1c1ccc(cc1)C[C@@H](C(=O)Nc2ccc(cc2)CCC(=O)O)NC(=O)OCc3ccccc3
Name:3-[4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)PHENYL]PROPANOIC ACID
ZINC: ZINC000058660571
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).