BioLiP

PDB

BioLiP

PDB CCD ID:

YR0

Number of entries in BioLiP:

Chemical formula:

C31 H32 N6 O4 S

InChI:

InChI=1S/C31H32N6O4S/c1-35(2)30(39)24-15-20-17-32-31(34-29(20)37(24)22-5-3-4-6-22)33-21-9-7-19(8-10-21)23-18-42-28-25(38)16-26(41-27(23)28)36-11-13-40-14-12-36/h7-10,15-18,22H,3-6,11-14H2,1-2H3,(H,32,33,34)

InChIKey:

XJKTXWSMMWPNTP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C2C=C(N1CCOCC1)Oc3c(csc23)c4ccc(cc4)Nc5ncc6cc(C(=O)N(C)C)n(c6n5)C7CCCC7
OpenEye OEToolkits 2.0.7	CN(C)C(=O)c1cc2cnc(nc2n1C3CCCC3)Nc4ccc(cc4)c5csc6c5OC(=CC6=O)N7CCOCC7
CACTVS 3.385	CN(C)C(=O)c1cc2cnc(Nc3ccc(cc3)c4csc5C(=O)C=C(Oc45)N6CCOCC6)nc2n1C7CCCC7

Name:

7-cyclopentyl-N,N-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

ChEMBL:

CHEMBL5190816

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).