BioLiP

PDB

BioLiP

PDB CCD ID:

6Z2

Number of entries in BioLiP:

Chemical formula:

C21 H20 F N5 O

InChI:

InChI=1S/C21H20FN5O/c1-13(14-6-8-15(22)9-7-14)27-18-17(21(2,3)19(27)28)12-24-20(26-18)25-16-5-4-10-23-11-16/h4-13H,1-3H3,(H,24,25,26)/t13-/m0/s1

InChIKey:

KWJOTUQSCIOUKF-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	C[C@@H](c1ccc(cc1)F)N2c3c(cnc(n3)Nc4cccnc4)C(C2=O)(C)C
OpenEye OEToolkits 2.0.5	CC(c1ccc(cc1)F)N2c3c(cnc(n3)Nc4cccnc4)C(C2=O)(C)C
CACTVS 3.385	C[C@H](N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc12)c4ccc(F)cc4
CACTVS 3.385	C[CH](N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc12)c4ccc(F)cc4

Name:

7-[(1~{S})-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one

ChEMBL:

CHEMBL3884179

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).