BioLiP

PDB

BioLiP

PDB CCD ID:

DVU

Number of entries in BioLiP:

Chemical formula:

C31 H31 Cl N6 O4

InChI:

InChI=1S/C31H31ClN6O4/c1-36-29(22-6-4-21(5-7-22)16-33-20-39)27-28(35-36)30(40)38(19-34-27)18-31(41)10-12-37(13-11-31)17-24-9-8-23(15-25(24)32)26-3-2-14-42-26/h2-9,14-15,19-20,41H,10-13,16-18H2,1H3,(H,33,39)

InChIKey:

NBSWPCOVWWWQAK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc2C(=O)N(CC3(O)CCN(CC3)Cc4ccc(cc4Cl)c5occc5)C=Nc2c1c6ccc(CNC=O)cc6
OpenEye OEToolkits 2.0.7	Cn1c(c2c(n1)C(=O)N(C=N2)CC3(CCN(CC3)Cc4ccc(cc4Cl)c5ccco5)O)c6ccc(cc6)CNC=O

Name:

~{N}-[[4-[6-[[1-[[2-chloranyl-4-(furan-2-yl)phenyl]methyl]-4-oxidanyl-piperidin-4-yl]methyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]methanamide

ChEMBL:

CHEMBL5171419

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).