BioLiP

PDB

BioLiP

PDB CCD ID:

UGT

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O S

InChI:

InChI=1S/C16H19N3OS/c17-16(15-5-2-8-21-15)19-13-4-1-3-12(9-13)11-20-14-6-7-18-10-14/h1-5,8-9,14,18H,6-7,10-11H2,(H2,17,19)/t14-/m1/s1

InChIKey:

OOJUYDKIKUNGMC-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=Nc1cccc(CO[C@@H]2CCNC2)c1)c3sccc3
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)/N=C(\c2cccs2)/N)CO[C@@H]3CCNC3
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)N=C(c2cccs2)N)COC3CCNC3
CACTVS 3.385	NC(=Nc1cccc(CO[CH]2CCNC2)c1)c3sccc3

Name:

N-[3-[[(3R)-pyrrolidin-3-yl]oxymethyl]phenyl]thiophene-2-carboximidamide

ZINC:

ZINC000223071420

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).