BioLiP

PDB

BioLiP

PDB CCD ID:

EZF

Number of entries in BioLiP:

Chemical formula:

C28 H31 Cl N6 O4

InChI:

InChI=1S/C28H31ClN6O4/c1-33-25(19-5-3-18(14-30)4-6-19)23-24(32-33)26(36)35(17-31-23)16-28(38)9-11-34(12-10-28)15-21-8-7-20(13-22(21)29)27(37)39-2/h3-8,13,17,38H,9-12,14-16,30H2,1-2H3

InChIKey:

AQZDRXXVFOYWHG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c(c2c(n1)C(=O)N(C=N2)CC3(CCN(CC3)Cc4ccc(cc4Cl)C(=O)OC)O)c5ccc(cc5)CN
CACTVS 3.385	COC(=O)c1ccc(CN2CCC(O)(CC2)CN3C=Nc4c(nn(C)c4c5ccc(CN)cc5)C3=O)c(Cl)c1

Name:

methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxidanyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate

ChEMBL:

CHEMBL4803149

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).