BioLiP

PDB

BioLiP

PDB CCD ID:

CQ7

Number of entries in BioLiP:

Chemical formula:

C28 H28 N6 O4

InChI:

InChI=1S/C28H28N6O4/c1-15-31-21-10-8-16(12-23(21)37-15)19-14-30-25-24(19)27(38-18-6-4-5-7-18)34-28(33-25)32-20-11-9-17(26(35)29-2)13-22(20)36-3/h8-14,18H,4-7H2,1-3H3,(H,29,35)(H2,30,32,33,34)

InChIKey:

CWJLAVRXVFHDSJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1ccc(Nc2nc3[nH]cc(c4ccc5nc(C)oc5c4)c3c(OC6CCCC6)n2)c(OC)c1
ACDLabs 12.01	Cc1nc2c(o1)cc(cc2)c3cnc5c3c(nc(Nc4c(OC)cc(cc4)C(NC)=O)n5)OC6CCCC6
OpenEye OEToolkits 2.0.6	Cc1nc2ccc(cc2o1)c3c[nH]c4c3c(nc(n4)Nc5ccc(cc5OC)C(=O)NC)OC6CCCC6

Name:

4-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-N-methylbenzamide

ChEMBL:

CHEMBL4062218

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).