BioLiP

PDB

BioLiP

PDB CCD ID:

2ET

Number of entries in BioLiP:

Chemical formula:

C17 H21 N O5

InChI:

InChI=1S/C17H21NO5/c1-9(2)6-13(17(21)22)18-8-12-14(19)5-4-11-10(3)7-15(20)23-16(11)12/h4-5,7,9,13,18-19H,6,8H2,1-3H3,(H,21,22)/t13-/m0/s1

InChIKey:

YPJLUCAXHFPZJD-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C[C@H](NCc1c(O)ccc2C(=CC(=O)Oc12)C)C(O)=O
OpenEye OEToolkits 1.7.6	CC1=CC(=O)Oc2c1ccc(c2CNC(CC(C)C)C(=O)O)O
CACTVS 3.385	CC(C)C[CH](NCc1c(O)ccc2C(=CC(=O)Oc12)C)C(O)=O
OpenEye OEToolkits 1.7.6	CC1=CC(=O)Oc2c1ccc(c2CN[C@@H](CC(C)C)C(=O)O)O
ACDLabs 12.01	O=C(O)C(NCc2c(O)ccc1c2OC(=O)C=C1C)CC(C)C

Name:

N-[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]-L-leucine

ChEMBL:

CHEMBL3098769

ZINC:

ZINC000000044086

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).