BioLiP

PDB

BioLiP

PDB CCD ID:

I5U

Number of entries in BioLiP:

Chemical formula:

C27 H29 N5 O2 S2

InChI:

InChI=1S/C27H29N5O2S2/c28-15-23(34-17-20-6-2-8-22(14-20)32-27(30)25-10-4-12-36-25)18-33-16-19-5-1-7-21(13-19)31-26(29)24-9-3-11-35-24/h1-14,23H,15-18,28H2,(H2,29,31)(H2,30,32)/t23-/m1/s1

InChIKey:

KEUPBLDQGUHFOB-HSZRJFAPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC[C@H](COCc1cccc(NC(=N)c2sccc2)c1)OCc3cccc(c3)N=C(N)c4sccc4
CACTVS 3.385	NC[CH](COCc1cccc(NC(=N)c2sccc2)c1)OCc3cccc(c3)N=C(N)c4sccc4
ACDLabs 12.01	N(/c1cc(ccc1)COC(CN)COCc3cccc(NC(=[N@H])c2sccc2)c3)=C(\N)c4sccc4
OpenEye OEToolkits 1.7.6	[H]/N=C(\c1cccs1)/Nc2cccc(c2)COC[C@@H](CN)OCc3cccc(c3)/N=C(\c4cccs4)/N
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)NC(=N)c2cccs2)COCC(CN)OCc3cccc(c3)N=C(c4cccs4)N

Name:

N',N'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide

ChEMBL:

CHEMBL3325609

ZINC:

ZINC000098209016

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).