BioLiP

PDB

BioLiP

PDB CCD ID:

OJH

Number of entries in BioLiP:

Chemical formula:

C20 H25 Br N4 O5 S

InChI:

InChI=1S/C20H25BrN4O5S/c1-12-7-8-24(10-12)31(29,30)16-9-14(5-6-15(16)21)22-17(26)11-25-18(27)20(2,13-3-4-13)23-19(25)28/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H,22,26)(H,23,28)/t12-,20+/m0/s1

InChIKey:

XHAYAQCABOVSNX-FKIZINRSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1CCN(C1)[S](=O)(=O)c2cc(NC(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)ccc2Br
OpenEye OEToolkits 2.0.7	CC1CCN(C1)S(=O)(=O)c2cc(ccc2Br)NC(=O)CN3C(=O)C(NC3=O)(C)C4CC4
CACTVS 3.385	C[CH]1CCN(C1)[S](=O)(=O)c2cc(NC(=O)CN3C(=O)N[C](C)(C4CC4)C3=O)ccc2Br
OpenEye OEToolkits 2.0.7	C[C@H]1CCN(C1)S(=O)(=O)c2cc(ccc2Br)NC(=O)CN3C(=O)[C@@](NC3=O)(C)C4CC4

Name:

~{N}-[4-bromanyl-3-[(3~{S})-3-methylpyrrolidin-1-yl]sulfonyl-phenyl]-2-[(4~{R})-4-cyclopropyl-4-methyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide

ChEMBL:

CHEMBL4589592

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).