BioLiP

PDB

BioLiP

PDB CCD ID:

DV7

Number of entries in BioLiP:

Chemical formula:

C13 H13 N O5

InChI:

InChI=1S/C13H13NO5/c14-10(13(17)18)4-1-7-5-12(16)19-11-6-8(15)2-3-9(7)11/h2-3,5-6,10,15H,1,4,14H2,(H,17,18)/t10-/m0/s1

InChIKey:

QEQAKQQRJFWPOR-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc2c(cc1O)OC(=O)C=C2CCC(C(=O)O)N
CACTVS 3.385	N[CH](CCC1=CC(=O)Oc2cc(O)ccc12)C(O)=O
OpenEye OEToolkits 2.0.6	c1cc2c(cc1O)OC(=O)C=C2CC[C@@H](C(=O)O)N
ACDLabs 12.01	C(C(CCC=2c1ccc(O)cc1OC(C=2)=O)N)(=O)O
CACTVS 3.385	N[C@@H](CCC1=CC(=O)Oc2cc(O)ccc12)C(O)=O

Name:

L-(7-hydroxycoumarin-4-yl)ethylglycine;
(2S)-2-amino-4-(7-hydroxy-2-oxo-2H-1-benzopyran-4-yl)butanoic acid

ZINC:

ZINC000095642936

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).