BioLiP

PDB

BioLiP

PDB CCD ID:

XES

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O5

InChI:

InChI=1S/C16H16N4O5/c21-13(8-4-6-9(7-5-8)14-17-19-20-18-14)11-3-1-2-10(11)12(15(22)23)16(24)25/h4-7,10-12H,1-3H2,(H,22,23)(H,24,25)(H,17,18,19,20)/t10-,11-/m1/s1

InChIKey:

DFKZAFCIROLDRJ-GHMZBOCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C([CH]1CCC[CH]1C(=O)c2ccc(cc2)c3[nH]nnn3)C(O)=O
ACDLabs 12.01	C(C1CCCC1C(C(O)=O)C(O)=O)(c2ccc(cc2)c3nnnn3)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2[nH]nnn2)C(=O)[C@@H]3CCC[C@H]3C(C(=O)O)C(=O)O
CACTVS 3.385	OC(=O)C([C@@H]1CCC[C@H]1C(=O)c2ccc(cc2)c3[nH]nnn3)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2[nH]nnn2)C(=O)C3CCCC3C(C(=O)O)C(=O)O

Name:

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