SEQ2FUN

BioLiP

PDB CCD ID: 6PX
Number of entries in BioLiP: 1
Chemical formula: C23 H31 N7 O5
InChI: InChI=1S/C23H31N7O5/c1-35-22(34)19(11-13-4-7-15(31)8-5-13)30-20(32)14-6-9-16(24)18(12-14)29-21(33)17(25)3-2-10-28-23(26)27/h4-9,12,17,19,31H,2-3,10-11,24-25H2,1H3,(H,29,33)(H,30,32)(H4,26,27,28)/t17-,19-/m0/s1
InChIKey: JECKMXQKZJERLG-HKUYNNGSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)[CH](Cc1ccc(O)cc1)NC(=O)c2ccc(N)c(NC(=O)[CH](N)CCCNC(N)=N)c2
CACTVS 3.385COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c2ccc(N)c(NC(=O)[C@@H](N)CCCNC(N)=N)c2
OpenEye OEToolkits 2.0.4[H]/N=C(/N)\NCCC[C@@H](C(=O)Nc1cc(ccc1N)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)OC)N
ACDLabs 12.01C(CCCNC(\N)=N)(C(Nc1c(N)ccc(c1)C(NC(C(=O)OC)Cc2ccc(cc2)O)=O)=O)N
OpenEye OEToolkits 2.0.4COC(=O)C(Cc1ccc(cc1)O)NC(=O)c2ccc(c(c2)NC(=O)C(CCCNC(=N)N)N)N
Name:methyl N-[4-amino-3-(L-arginylamino)benzene-1-carbonyl]-L-tyrosinate
ChEMBL: CHEMBL3416696
ZINC: ZINC000299860352
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).