BioLiP

PDB

BioLiP

PDB CCD ID:

A1CL7

Number of entries in BioLiP:

Chemical formula:

C13 H14 N2 O2 S

InChI:

InChI=1S/C13H14N2O2S/c14-13-15-10-5-4-7(6-11(10)18-13)8-2-1-3-9(8)12(16)17/h4-6,8-9H,1-3H2,(H2,14,15)(H,16,17)/t8-,9+/m0/s1

InChIKey:

NSBFRMSXDVJQFI-DTWKUNHWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1sc2cc(ccc2n1)[C@@H]3CCC[C@H]3C(O)=O
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1[C@@H]3CCC[C@H]3C(=O)O)sc(n2)N
CACTVS 3.385	Nc1sc2cc(ccc2n1)[CH]3CCC[CH]3C(O)=O
ACDLabs 14.52	O=C(O)C1CCCC1c1ccc2nc(N)sc2c1
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1C3CCCC3C(=O)O)sc(n2)N

Name:

(1R,2R)-2-(2-amino-1,3-benzothiazol-6-yl)cyclopentane-1-carboxylic 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).