SEQ2FUN

BioLiP

PDB CCD ID: RL2
Number of entries in BioLiP: 1
Chemical formula: C19 H28 N2 O5
InChI: InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16-/m0/s1
InChIKey: KVZMXOVSHIMGNA-HOTGVXAUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)CCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(=O)O)O
CACTVS 3.370CC(C)CCNC(=O)[CH](CCc1ccccc1)NC(=O)[CH](O)CC(O)=O
OpenEye OEToolkits 1.7.0CC(C)CCNC(=O)C(CCc1ccccc1)NC(=O)C(CC(=O)O)O
CACTVS 3.370CC(C)CCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](O)CC(O)=O
ACDLabs 12.01O=C(O)CC(O)C(=O)NC(C(=O)NCCC(C)C)CCc1ccccc1
Name:N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-L-HOMOPHENYLALANYL-AMINO-2-METHYLBUTANE;
WRR-112
DrugBank: DB03691
ZINC: ZINC000012503756
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).