BioLiP

PDB

BioLiP

PDB CCD ID:

XW9

Number of entries in BioLiP:

Chemical formula:

C28 H33 N5 O6

InChI:

InChI=1S/C28H33N5O6/c34-26-22-3-6-31(15-24(22)39-30-26)28(36)33-13-20-11-32(12-21(20)14-33)27(35)19-9-23(18-1-2-18)29-25(10-19)38-16-17-4-7-37-8-5-17/h9-10,17-18H,1-8,11-16H2,(H,30,34)

InChIKey:

IFTRMTXDKJQHOD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1cc(nc(OCC2CCOCC2)c1)C1CC1)N1CC=2CN(CC=2C1)C(=O)N1Cc2onc(O)c2CC1
CACTVS 3.385	Oc1noc2CN(CCc12)C(=O)N3CC4=C(C3)CN(C4)C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7
OpenEye OEToolkits 2.0.7	c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CC5=C(C4)CN(C5)C(=O)N6CCc7c(onc7O)C6

Name:

[5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](3-hydroxy-4,7-dihydro[1,2]oxazolo[5,4-c]pyridin-6(5H)-yl)methanone

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).