BioLiP

PDB

BioLiP

PDB CCD ID:

A1IE0

Number of entries in BioLiP:

Chemical formula:

C28 H28 F N5 O3

InChI:

InChI=1S/C28H28FN5O3/c1-3-23(35)34-15-5-6-18(34)10-9-17-16-30-13-11-19(17)25-26(24-21(32-25)12-14-31-28(24)36)33-22-8-4-7-20(29)27(22)37-2/h4,7-8,11,13,16,18,32-33H,3,5-6,12,14-15H2,1-2H3,(H,31,36)/t18-/m1/s1

InChIKey:

RMGWIEVFJYKRPS-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCCC1C#Cc2cnccc2c3c(c4c([nH]3)CCNC4=O)Nc5cccc(c5OC)F
CACTVS 3.385	CCC(=O)N1CCC[CH]1C#Cc2cnccc2c3[nH]c4CCNC(=O)c4c3Nc5cccc(F)c5OC
CACTVS 3.385	CCC(=O)N1CCC[C@@H]1C#Cc2cnccc2c3[nH]c4CCNC(=O)c4c3Nc5cccc(F)c5OC
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCC[C@@H]1C#Cc2cnccc2c3c(c4c([nH]3)CCNC4=O)Nc5cccc(c5OC)F

Name:

3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-propanoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;
3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (reacted form)

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).