BioLiP

PDB

BioLiP

PDB CCD ID:

A1BKG

Number of entries in BioLiP:

Chemical formula:

C16 H15 F2 N5 O

InChI:

InChI=1S/C16H15F2N5O/c17-4-6-23-5-3-11(16(23)24)21-14-13-10-2-1-9(18)7-12(10)22-15(13)20-8-19-14/h1-2,7-8,11H,3-6H2,(H2,19,20,21,22)/t11-/m1/s1

InChIKey:

PAPDQKXRAJMUIT-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@@H]4CCN(C4=O)CCF
ACDLabs 14.52	FCCN1CCC(Nc2ncnc3[NH]c4cc(F)ccc4c32)C1=O
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4CCN(C4=O)CCF
CACTVS 3.385	FCCN1CC[C@@H](Nc2ncnc3[nH]c4cc(F)ccc4c23)C1=O
CACTVS 3.385	FCCN1CC[CH](Nc2ncnc3[nH]c4cc(F)ccc4c23)C1=O

Name:

(3R)-1-(2-fluoroethyl)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-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).