BioLiP

PDB

BioLiP

PDB CCD ID:

FNT

Number of entries in BioLiP:

Chemical formula:

C13 H11 Cl N2 O4

InChI:

InChI=1S/C13H11ClN2O4/c1-6(13(19)20)15-12(18)9-10(17)7-4-2-3-5-8(7)11(14)16-9/h2-6,17H,1H3,(H,15,18)(H,19,20)/p-1/t6-/m0/s1

InChIKey:

QJWFWOUODUTVCE-LURJTMIESA-M

SMILES:

Software	SMILES
CACTVS 3.370	C[CH](NC(=O)c1nc(Cl)c2ccccc2c1O)C(O)=O
OpenEye OEToolkits 1.7.6	CC(C(=O)O)NC(=O)c1c(c2ccccc2c(n1)Cl)O
CACTVS 3.370	C[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(O)=O
OpenEye OEToolkits 1.7.6	C[C@@H](C(=O)O)NC(=O)c1c(c2ccccc2c(n1)Cl)O
ACDLabs 12.01	[O-]C(=O)C(NC(=O)c1nc(Cl)c2c(c1O)cccc2)C

Name:

(2S)-2-{[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]amino}propanoic acid

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).