BioLiP

PDB

BioLiP

PDB CCD ID:

H2Q

Number of entries in BioLiP:

Chemical formula:

C20 H23 N3 O6 S

InChI:

InChI=1S/C20H23N3O6S/c1-19(17(25)21-27,30(2,28)29)9-10-22-13-16-11-15(12-23(16)18(22)26)5-3-4-6-20(14-24)7-8-20/h11-12,24,27H,7-10,13-14H2,1-2H3,(H,21,25)/t19-/m1/s1

InChIKey:

ROJCZRUQKASCDT-LJQANCHMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CO)CC3)(C(=O)NO)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6	CC(CCN1Cc2cc(cn2C1=O)C#CC#CC3(CC3)CO)(C(=O)NO)S(=O)(=O)C
OpenEye OEToolkits 2.0.6	C[C@@](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CC3)CO)(C(=O)NO)S(=O)(=O)C
CACTVS 3.385	C[C@@](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CO)CC3)(C(=O)NO)[S](C)(=O)=O

Name:

(2~{R})-4-[6-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide

ChEMBL:

CHEMBL4448404

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).