BioLiP

PDB

BioLiP

PDB CCD ID:

OKO

Number of entries in BioLiP:

Chemical formula:

C24 H28 N6 O5 S

InChI:

InChI=1S/C24H28N6O5S/c1-14-11-30(12-15(2)34-14)13-18-9-26-23(35-18)19-5-16(6-21-20(19)10-27-28-21)17-7-22(29-36(4,31)32)24(33-3)25-8-17/h5-10,14-15,29H,11-13H2,1-4H3,(H,27,28)/t14-,15+

InChIKey:

NLUPPCTVKHDVIQ-GASCZTMLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ncc(cc1N[S](C)(=O)=O)c2cc3[nH]ncc3c(c2)c4oc(CN5C[C@@H](C)O[C@@H](C)C5)cn4
OpenEye OEToolkits 1.7.6	CC1CN(CC(O1)C)Cc2cnc(o2)c3cc(cc4c3cn[nH]4)c5cc(c(nc5)OC)NS(=O)(=O)C
OpenEye OEToolkits 1.7.6	C[C@@H]1CN(C[C@@H](O1)C)Cc2cnc(o2)c3cc(cc4c3cn[nH]4)c5cc(c(nc5)OC)NS(=O)(=O)C
CACTVS 3.385	COc1ncc(cc1N[S](C)(=O)=O)c2cc3[nH]ncc3c(c2)c4oc(CN5C[CH](C)O[CH](C)C5)cn4

Name:

N-[5-[4-(5-{[(2R,6S)-2,6-DIMETHYL-4-MORPHOLINYL]METHYL}-1,3-OXAZOL-2-YL)-1H-INDAZOL-6-YL]-2-(METHYLOXY)-3-PYRIDINYL]METHANESULFONAMIDE

ChEMBL:

CHEMBL4434674

ZINC:

ZINC000095938263

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).