BioLiP

PDB

BioLiP

PDB CCD ID:

UXQ

Number of entries in BioLiP:

Chemical formula:

C12 H15 Cl N2 O3

InChI:

InChI=1S/C12H15ClN2O3/c13-6-11(16)15-7-9-3-1-8(2-4-9)5-10(14)12(17)18/h1-4,10H,5-7,14H2,(H,15,16)(H,17,18)/t10-/m0/s1

InChIKey:

RWUOHIWHSADJQS-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1CC(C(=O)O)N)CNC(=O)CCl
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1C[C@@H](C(=O)O)N)CNC(=O)CCl
CACTVS 3.385	N[C@@H](Cc1ccc(CNC(=O)CCl)cc1)C(O)=O
CACTVS 3.385	N[CH](Cc1ccc(CNC(=O)CCl)cc1)C(O)=O

Name:

(2S)-2-azanyl-3-[4-[(2-chloranylethanoylamino)methyl]phenyl]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).