BioLiP

PDB

BioLiP

PDB CCD ID:

1QI

Number of entries in BioLiP:

Chemical formula:

C15 H23 N O3

InChI:

InChI=1S/C15H23NO3/c1-10(2)14(16)13(17)9-12(15(18)19)8-11-6-4-3-5-7-11/h3-7,10,12-14,17H,8-9,16H2,1-2H3,(H,18,19)/t12-,13+,14+/m1/s1

InChIKey:

NTLNICDVBOLIQC-RDBSUJKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C(C(CC(Cc1ccccc1)C(=O)O)O)N
CACTVS 3.385	CC(C)[CH](N)[CH](O)C[CH](Cc1ccccc1)C(O)=O
CACTVS 3.385	CC(C)[C@H](N)[C@@H](O)C[C@@H](Cc1ccccc1)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)[C@@H]([C@H](C[C@@H](Cc1ccccc1)C(=O)O)O)N

Name:

(2R,4S,5S)-5-azanyl-6-methyl-4-oxidanyl-2-(phenylmethyl)heptanoic acid

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).