BioLiP

PDB

BioLiP

PDB CCD ID:

H2H

Number of entries in BioLiP:

Chemical formula:

C19 H22 F N3 O6 S

InChI:

InChI=1S/C19H22FN3O6S/c1-19(17(24)21-26,30(3,27)28)6-7-22-11-13-8-12(10-23(13)18(22)25)15-5-4-14(29-2)9-16(15)20/h4-5,8-10,26H,6-7,11H2,1-3H3,(H,21,24)/t19-/m1/s1

InChIKey:

ICRQKLIZNPTHKX-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(CCN1Cc2cc(cn2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C
CACTVS 3.385	COc1ccc(c(F)c1)c2cn3C(=O)N(CC[C](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2
CACTVS 3.385	COc1ccc(c(F)c1)c2cn3C(=O)N(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2
OpenEye OEToolkits 2.0.6	C[C@@](CCN1Cc2cc(cn2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C

Name:

(2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide

ChEMBL:

CHEMBL3752631

ZINC:

ZINC000653779447

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).