BioLiP

PDB

BioLiP

PDB CCD ID:

4KF

Number of entries in BioLiP:

Chemical formula:

C17 H25 N O6

InChI:

InChI=1S/C17H25NO6/c1-5-10(2)14(17(21)22)15(19)16(20)18-9-11-6-12(23-3)8-13(7-11)24-4/h6-8,10,14-15,19H,5,9H2,1-4H3,(H,18,20)(H,21,22)/t10-,14-,15+/m0/s1

InChIKey:

JPJPTFSEVLSNJM-NZVBXONLSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c(OC)cc(cc1CNC(C(C(C(=O)O)C(CC)C)O)=O)OC
OpenEye OEToolkits 1.9.2	CC[C@H](C)[C@@H]([C@H](C(=O)NCc1cc(cc(c1)OC)OC)O)C(=O)O
CACTVS 3.385	CC[CH](C)[CH]([CH](O)C(=O)NCc1cc(OC)cc(OC)c1)C(O)=O
OpenEye OEToolkits 1.9.2	CCC(C)C(C(C(=O)NCc1cc(cc(c1)OC)OC)O)C(=O)O
CACTVS 3.385	CC[C@H](C)[C@@H]([C@@H](O)C(=O)NCc1cc(OC)cc(OC)c1)C(O)=O

Name:

(2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid

ZINC:

ZINC000230507362

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).