BioLiP

PDB

BioLiP

PDB CCD ID:

A1A0Q

Number of entries in BioLiP:

Chemical formula:

C16 H16 F N5 O

InChI:

InChI=1S/C16H16FN5O/c1-16(2)6-5-12(23)22(16)21-15-13-10-4-3-9(17)7-11(10)20-14(13)18-8-19-15/h3-4,7-8H,5-6H2,1-2H3,(H2,18,19,20,21)

InChIKey:

FRVSBRRIUMMGMU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC1(CCC(=O)N1Nc2c3c4ccc(cc4[nH]c3ncn2)F)C
CACTVS 3.385	CC1(C)CCC(=O)N1Nc2ncnc3[nH]c4cc(F)ccc4c23
ACDLabs 12.01	Fc1ccc2c3c(ncnc3[NH]c2c1)NN1C(=O)CCC1(C)C

Name:

1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5,5-dimethylpyrrolidin-2-one

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).