BioLiP

PDB

BioLiP

PDB CCD ID:

Y0K

Number of entries in BioLiP:

Chemical formula:

C26 H31 N5 O6 S

InChI:

InChI=1S/C26H31N5O6S/c27-38(34,35)21-3-4-23(28-11-21)26(33)31-14-18-12-30(13-19(18)15-31)25(32)17-9-22(16-1-2-16)24(29-10-17)37-20-5-7-36-8-6-20/h3-4,9-11,16,18-20H,1-2,5-8,12-15H2,(H2,27,34,35)

InChIKey:

IFXXYODLELYUIJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ncc1S(=O)(=O)N)C(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4cc(c(nc4)OC5CCOCC5)C6CC6
CACTVS 3.385	N[S](=O)(=O)c1ccc(nc1)C(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4cnc(OC5CCOCC5)c(c4)C6CC6
ACDLabs 12.01	NS(=O)(=O)c1ccc(nc1)C(=O)N1CC2CN(CC2C1)C(=O)c1cc(c(nc1)OC1CCOCC1)C1CC1
CACTVS 3.385	N[S](=O)(=O)c1ccc(nc1)C(=O)N2C[C@H]3CN(C[C@@H]3C2)C(=O)c4cnc(OC5CCOCC5)c(c4)C6CC6
OpenEye OEToolkits 2.0.7	c1cc(ncc1S(=O)(=O)N)C(=O)N2CC3CN(CC3C2)C(=O)c4cc(c(nc4)OC5CCOCC5)C6CC6

Name:

6-[(3aR,6aS)-5-{5-cyclopropyl-6-[(oxan-4-yl)oxy]pyridine-3-carbonyl}hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]pyridine-3-sulfonamide

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).