BioLiP

PDB

BioLiP

PDB CCD ID:

FDL

Number of entries in BioLiP:

Chemical formula:

C18 H23 N3 O4

InChI:

InChI=1S/C18H23N3O4/c1-11-9-17(23)25-16-10-13(6-7-14(11)16)21-18(24)15(19)5-3-4-8-20-12(2)22/h6-7,9-10,15H,3-5,8,19H2,1-2H3,(H,20,22)(H,21,24)/t15-/m0/s1

InChIKey:

CDFJPCDMYIJWOC-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1=CC(=O)Oc2c1ccc(c2)NC(=O)[C@H](CCCCNC(=O)C)N
OpenEye OEToolkits 1.7.6	CC1=CC(=O)Oc2c1ccc(c2)NC(=O)C(CCCCNC(=O)C)N
CACTVS 3.370	CC(=O)NCCCC[C@H](N)C(=O)Nc1ccc2C(=CC(=O)Oc2c1)C
ACDLabs 12.01	O=C(NCCCCC(N)C(=O)Nc2ccc1c(OC(=O)C=C1C)c2)C
CACTVS 3.370	CC(=O)NCCCC[CH](N)C(=O)Nc1ccc2C(=CC(=O)Oc2c1)C

Name:

N~6~-acetyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-lysinamide

ZINC:

ZINC000098208874

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).