BioLiP

PDB

BioLiP

PDB CCD ID:

F93

Number of entries in BioLiP:

Chemical formula:

C9 H10 Cl N O4

InChI:

InChI=1S/C9H10ClNO4/c10-5-3-4(1-2-6(5)12)8(13)7(11)9(14)15/h1-3,7-8,12-13H,11H2,(H,14,15)/t7-,8+/m1/s1

InChIKey:

BACZBJKOFPGENQ-SFYZADRCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C(C(C(=O)O)N)O)Cl)O
CACTVS 3.385	N[C@H]([C@@H](O)c1ccc(O)c(Cl)c1)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1[C@@H]([C@H](C(=O)O)N)O)Cl)O
CACTVS 3.385	N[CH]([CH](O)c1ccc(O)c(Cl)c1)C(O)=O

Name:

(2R,3S)-2-azanyl-3-(3-chloranyl-4-oxidanyl-phenyl)-3-oxidanyl-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).