BioLiP

PDB

BioLiP

PDB CCD ID:

11V

Number of entries in BioLiP:

Chemical formula:

C25 H27 Cl N6 O S

InChI:

InChI=1S/C25H27ClN6OS/c26-22(19-7-3-1-4-8-19)18-32-24-21(17-27-32)23(28-20-9-5-2-6-10-20)29-25(30-24)34-16-13-31-11-14-33-15-12-31/h1-10,17,22H,11-16,18H2,(H,28,29,30)/t22-/m0/s1

InChIKey:

VXPRLPJXOGZRAZ-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C(Cn2c3c(cn2)c(nc(n3)SCCN4CCOCC4)Nc5ccccc5)Cl
ACDLabs 12.01	ClC(c1ccccc1)Cn4ncc3c(nc(SCCN2CCOCC2)nc34)Nc5ccccc5
OpenEye OEToolkits 1.7.6	c1ccc(cc1)[C@H](Cn2c3c(cn2)c(nc(n3)SCCN4CCOCC4)Nc5ccccc5)Cl
CACTVS 3.370	Cl[CH](Cn1ncc2c(Nc3ccccc3)nc(SCCN4CCOCC4)nc12)c5ccccc5
CACTVS 3.370	Cl[C@@H](Cn1ncc2c(Nc3ccccc3)nc(SCCN4CCOCC4)nc12)c5ccccc5

Name:

1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChEMBL:

CHEMBL3393979

ZINC:

ZINC000071316078

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).