SEQ2FUN

BioLiP

PDB CCD ID: KI2
Number of entries in BioLiP: 0
Chemical formula: C18 H19 N O5
InChI: InChI=1S/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/t15-,16+/m0/s1
InChIKey: JXJYTERRLRAUSF-JKSUJKDBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H]([C@H](C(=O)O)O)NC(=O)OCc2ccccc2
CACTVS 3.341O[CH]([CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(O)=O
ACDLabs 10.04O=C(O)C(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2
CACTVS 3.341O[C@H]([C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(C(=O)O)O)NC(=O)OCc2ccccc2
Name:3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID
DrugBank: DB08041
ZINC: ZINC000013354101
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).