BioLiP

PDB

BioLiP

PDB CCD ID:

WHB

Number of entries in BioLiP:

Chemical formula:

C12 H13 N O3 S

InChI:

InChI=1S/C12H13NO3S/c14-10(3-7-1-2-17-6-7)13-5-8-4-9(8)11(13)12(15)16/h1-2,6,8-9,11H,3-5H2,(H,15,16)/t8-,9+,11-/m1/s1

InChIKey:

IEIVODVUCQZQDX-WCABBAIRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cscc1CC(=O)N2CC3CC3C2C(=O)O
CACTVS 3.385	OC(=O)[CH]1[CH]2C[CH]2CN1C(=O)Cc3cscc3
CACTVS 3.385	OC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)Cc3cscc3
ACDLabs 12.01	O=C(Cc1ccsc1)N1CC2CC2C1C(=O)O
OpenEye OEToolkits 2.0.7	c1cscc1CC(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)O

Name:

(1R,2S,5S)-3-[(thiophen-3-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-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).