SEQ2FUN

BioLiP

PDB CCD ID: T10
Number of entries in BioLiP: 1
Chemical formula: C27 H28 N2 O5
InChI: InChI=1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1
InChIKey: OACUXIVGLLCILS-ZEQRLZLVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
ACDLabs 10.04O=C(CO)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)Cc3ccccc3
CACTVS 3.341OCC(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)CO)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3
CACTVS 3.341OCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
Name:[1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER
ChEMBL: CHEMBL261723
DrugBank: DB01871
ZINC: ZINC000012501255
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).