BioLiP

PDB

BioLiP

PDB CCD ID:

6NU

Number of entries in BioLiP:

Chemical formula:

C19 H19 F2 N5 O2

InChI:

InChI=1S/C19H19F2N5O2/c1-19(3-2-4-19)14(6-15(27)28)25-18-13(21)9-24-17(26-18)12-8-23-16-11(12)5-10(20)7-22-16/h5,7-9,14H,2-4,6H2,1H3,(H,22,23)(H,27,28)(H,24,25,26)/t14-/m1/s1

InChIKey:

BEVIQKVDXVXDJA-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(CCC1)[CH](CC(O)=O)Nc2nc(ncc2F)c3c[nH]c4ncc(F)cc34
OpenEye OEToolkits 2.0.4	CC1(CCC1)[C@@H](CC(=O)O)Nc2c(cnc(n2)c3c[nH]c4c3cc(cn4)F)F
OpenEye OEToolkits 2.0.4	CC1(CCC1)C(CC(=O)O)Nc2c(cnc(n2)c3c[nH]c4c3cc(cn4)F)F
CACTVS 3.385	CC1(CCC1)[C@@H](CC(O)=O)Nc2nc(ncc2F)c3c[nH]c4ncc(F)cc34

Name:

(3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid

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).