BioLiP

PDB

BioLiP

PDB CCD ID:

A1H7O

Number of entries in BioLiP:

Chemical formula:

C27 H25 N5 O2

InChI:

InChI=1S/C27H25N5O2/c1-2-26(33)31-16-22-23(17-31)32(21-10-12-28-13-11-21)27(30-22)20-5-3-4-18(14-20)6-9-25-29-15-24(34-25)19-7-8-19/h3-6,9-15,19H,2,7-8,16-17H2,1H3/b9-6+

InChIKey:

DWPDTMOTWBPAEZ-RMKNXTFCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1Cc2c(n(c(n2)c3cccc(c3)C=Cc4ncc(o4)C5CC5)c6ccncc6)C1
CACTVS 3.385	CCC(=O)N1Cc2nc(n(c2C1)c3ccncc3)c4cccc(/C=C/c5oc(cn5)C6CC6)c4
CACTVS 3.385	CCC(=O)N1Cc2nc(n(c2C1)c3ccncc3)c4cccc(C=Cc5oc(cn5)C6CC6)c4
OpenEye OEToolkits 2.0.7	CCC(=O)N1Cc2c(n(c(n2)c3cccc(c3)/C=C/c4ncc(o4)C5CC5)c6ccncc6)C1

Name:

1-[2-[3-[(E)-2-(5-cyclopropyl-1,3-oxazol-2-yl)ethenyl]phenyl]-3-pyridin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one

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).