BioLiP

PDB

BioLiP

PDB CCD ID:

HCL

Number of entries in BioLiP:

Chemical formula:

C8 H8 Cl N O4

InChI:

InChI=1S/C8H8ClNO4/c9-6-4(7(10)8(13)14)1-3(11)2-5(6)12/h1-2,7,11-12H,10H2,(H,13,14)/t7-/m0/s1

InChIKey:

DFGDRLKNGUTURO-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[C@H](C(O)=O)c1cc(O)cc(O)c1Cl
OpenEye OEToolkits 1.7.6	c1c(cc(c(c1C(C(=O)O)N)Cl)O)O
CACTVS 3.370	N[CH](C(O)=O)c1cc(O)cc(O)c1Cl
OpenEye OEToolkits 1.7.6	c1c(cc(c(c1[C@@H](C(=O)O)N)Cl)O)O

Name:

(2S)-2-azanyl-2-[2-chloranyl-3,5-bis(oxidanyl)phenyl]ethanoic acid

ZINC:

ZINC000026579639

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).