BioLiP

PDB

BioLiP

PDB CCD ID:

HP9

Number of entries in BioLiP:

Chemical formula:

C16 H12 F N O4

InChI:

InChI=1S/C16H12FNO4/c17-9-2-4-14-11(7-9)15(19)10-5-8(1-3-13(10)22-14)6-12(18)16(20)21/h1-5,7,12H,6,18H2,(H,20,21)/t12-/m0/s1

InChIKey:

BHLMSYCQBMXWKV-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C[C@@H](C(=O)O)N)C(=O)c3cc(ccc3O2)F
OpenEye OEToolkits 2.0.7	c1cc2c(cc1CC(C(=O)O)N)C(=O)c3cc(ccc3O2)F
CACTVS 3.385	N[CH](Cc1ccc2Oc3ccc(F)cc3C(=O)c2c1)C(O)=O
CACTVS 3.385	N[C@@H](Cc1ccc2Oc3ccc(F)cc3C(=O)c2c1)C(O)=O

Name:

(2S)-2-azanyl-3-(7-fluoranyl-9-oxidanylidene-xanthen-2-yl)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).