BioLiP

PDB

BioLiP

PDB CCD ID:

IXC

Number of entries in BioLiP:

Chemical formula:

C41 H38 N8 O3 S

InChI:

InChI=1S/C41H38N8O3S/c1-53-41-46-37(38(47-41)27-16-17-43-36(23-27)44-29-12-14-31(15-13-29)48-20-18-42-19-21-48)26-7-4-8-30(22-26)45-39(51)33-10-5-11-35(50)34(33)25-49-24-28-6-2-3-9-32(28)40(49)52/h2-17,22-23,42,50H,18-21,24-25H2,1H3,(H,43,44)(H,45,51)(H,46,47)

InChIKey:

DBLFPZMZQSDENE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CSc1[nH]c(c(n1)c2cccc(c2)NC(=O)c3cccc(c3CN4Cc5ccccc5C4=O)O)c6ccnc(c6)Nc7ccc(cc7)N8CCNCC8
CACTVS 3.385	CSc1[nH]c(c2ccnc(Nc3ccc(cc3)N4CCNCC4)c2)c(n1)c5cccc(NC(=O)c6cccc(O)c6CN7Cc8ccccc8C7=O)c5
ACDLabs 12.01	CSc1[NH]c(c2ccnc(Nc3ccc(cc3)N3CCNCC3)c2)c(n1)c1cc(ccc1)NC(=O)c1cccc(O)c1CN1Cc2ccccc2C1=O

Name:

3-hydroxy-N-{(3P)-3-[(4P)-2-(methylsulfanyl)-5-{2-[4-(piperazin-1-yl)anilino]pyridin-4-yl}-1H-imidazol-4-yl]phenyl}-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide

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).