BioLiP

PDB

BioLiP

PDB CCD ID:

QMH

Number of entries in BioLiP:

Chemical formula:

C18 H27 N O4

InChI:

InChI=1S/C18H27NO4/c1-4-5-6-7-12-23-15-10-8-14(9-11-15)17(20)19-16(13(2)3)18(21)22/h8-11,13,16H,4-7,12H2,1-3H3,(H,19,20)(H,21,22)/t16-/m0/s1

InChIKey:

ICRSRJPPVADSGE-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)O
CACTVS 3.385	CCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(O)=O
CACTVS 3.385	CCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)C)C(O)=O
OpenEye OEToolkits 2.0.7	CCCCCCOc1ccc(cc1)C(=O)NC(C(C)C)C(=O)O

Name:

(2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid

ChEMBL:

CHEMBL4741141

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).