BioLiP

PDB

BioLiP

PDB CCD ID:

5XN

Number of entries in BioLiP:

Chemical formula:

C14 H14 Cl N6 O4

InChI:

InChI=1S/C14H13ClN6O4/c15-8-3-1-2-7(4-8)6-21-18-12(17-20-21)11-9(13(22)19-25-11)5-10(16)14(23)24/h1-4,10H,5-6,16H2,(H,19,22)(H,23,24)/p+1/t10-/m0/s1

InChIKey:

DZGCRPQMBJOQHX-JTQLQIEISA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1cc(cc(c1)Cl)Cn2nc(nn2)C3=C(C(=O)NO3)C[C@@H](C(=O)O)[NH3+]
OpenEye OEToolkits 2.0.4	c1cc(cc(c1)Cl)Cn2nc(nn2)C3=C(C(=O)NO3)CC(C(=O)O)[NH3+]
CACTVS 3.385	[NH3+][CH](CC1=C(ONC1=O)c2nnn(Cc3cccc(Cl)c3)n2)C(O)=O
ACDLabs 12.01	C=1(C(NOC=1c2nnn(n2)Cc3cc(ccc3)Cl)=O)CC([NH3+])C(=O)O
CACTVS 3.385	[NH3+][C@@H](CC1=C(ONC1=O)c2nnn(Cc3cccc(Cl)c3)n2)C(O)=O

Name:

(1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium

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).