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BioLiP

PDB CCD ID: WR1
Number of entries in BioLiP: 2
Chemical formula: C22 H26 N2 O5
InChI: InChI=1S/C22H26N2O5/c1-16(20(26)12-13-25)23-21(27)19(14-17-8-4-2-5-9-17)24-22(28)29-15-18-10-6-3-7-11-18/h2-11,16,19,25H,12-15H2,1H3,(H,23,27)(H,24,28)/t16-,19+/m1/s1
InChIKey: UUOOAGBWJUGBMV-APWZRJJASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(=O)CCO)NC(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2
ACDLabs 10.04O=C(CCO)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)C
OpenEye OEToolkits 1.5.0C[C@H](C(=O)CCO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2
CACTVS 3.341C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCO
CACTVS 3.341C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCO
Name:NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL-2-OXOBUTYL]-L-PHENYLALANINAMIDE
DrugBank: DB08732
ZINC: ZINC000016052314
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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