BioLiP

PDB

BioLiP

PDB CCD ID:

BWX

Number of entries in BioLiP:

Chemical formula:

C22 H27 N O3

InChI:

InChI=1S/C22H27NO3/c1-15(2)13-18-9-11-19(12-10-18)16(3)21(24)23-20(22(25)26)14-17-7-5-4-6-8-17/h4-12,15-16,20H,13-14H2,1-3H3,(H,23,24)(H,25,26)/t16-,20-/m0/s1

InChIKey:

DLGZLSXGUQFDHQ-JXFKEZNVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)Cc1ccc(cc1)[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 2.0.6	CC(C)Cc1ccc(cc1)C(C)C(=O)NC(Cc2ccccc2)C(=O)O
CACTVS 3.385	CC(C)Cc1ccc(cc1)[CH](C)C(=O)N[CH](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 2.0.6	C[C@@H](c1ccc(cc1)CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O

Name:

(2S)-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenyl-propanoic acid;
N-(S)-Ibuprofenoyl-L-Phenylalanine

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).