BioLiP

PDB

BioLiP

PDB CCD ID:

VJG

Number of entries in BioLiP:

Chemical formula:

C15 H16 N4 O3

InChI:

InChI=1S/C15H16N4O3/c20-13(21)8-11-2-1-3-12(11)14(22)9-4-6-10(7-5-9)15-16-18-19-17-15/h4-7,11-12H,1-3,8H2,(H,20,21)(H,16,17,18,19)/t11-,12+/m0/s1

InChIKey:

IOEUDWHXQXYIDQ-NWDGAFQWSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(ccc(cc1)c2nnnn2)C(C3CCCC3CC(O)=O)=O
CACTVS 3.385	OC(=O)C[CH]1CCC[CH]1C(=O)c2ccc(cc2)c3[nH]nnn3
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2[nH]nnn2)C(=O)[C@@H]3CCC[C@H]3CC(=O)O
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2[nH]nnn2)C(=O)C3CCCC3CC(=O)O
CACTVS 3.385	OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccc(cc2)c3[nH]nnn3

Name:

{(1S,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}acetic 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).