BioLiP

PDB

BioLiP

PDB CCD ID:

V7P

Number of entries in BioLiP:

Chemical formula:

C12 H11 F N2 O2

InChI:

InChI=1S/C12H11FN2O2/c13-8-1-2-11-9(6-8)7(3-4-15-11)5-10(14)12(16)17/h1-4,6,10H,5,14H2,(H,16,17)/t10-/m0/s1

InChIKey:

OZPFCLPKUBXWSH-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](Cc1ccnc2ccc(F)cc12)C(O)=O
CACTVS 3.385	N[CH](Cc1ccnc2ccc(F)cc12)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)c(ccn2)C[C@@H](C(=O)O)N
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)c(ccn2)CC(C(=O)O)N
ACDLabs 12.01	c2(F)ccc1c(c(ccn1)CC(C=O)N)c2

Name:

(2S)-2-amino-3-(6-fluoroquinolin-4-yl)propanal

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).