BioLiP

PDB

BioLiP

PDB CCD ID:

SG0

Number of entries in BioLiP:

Chemical formula:

C13 H17 N3 O2 S

InChI:

InChI=1S/C13H17N3O2S/c1-6(2)18-9-4-3-7(13(16)17)8-5-10(12(14)15)19-11(8)9/h3-6,13,17H,16H2,1-2H3,(H3,14,15)/t13-/m1/s1

InChIKey:

AHQCRVYDVIFTJY-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1cc2c(ccc(c2s1)OC(C)C)[C@H](N)O)/N
CACTVS 3.385	CC(C)Oc1ccc([C@H](N)O)c2cc(sc12)C(N)=N
CACTVS 3.385	CC(C)Oc1ccc([CH](N)O)c2cc(sc12)C(N)=N
OpenEye OEToolkits 2.0.7	CC(C)Oc1ccc(c2c1sc(c2)C(=N)N)C(N)O

Name:

4-[(~{R})-azanyl(oxidanyl)methyl]-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide

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).