BioLiP

PDB

BioLiP

PDB CCD ID:

61U

Number of entries in BioLiP:

Chemical formula:

C27 H31 F N6 O2

InChI:

InChI=1S/C27H31FN6O2/c1-27(35,20-5-7-33(2)8-6-20)25-4-3-18-17-30-26(15-22(18)31-25)32-23-14-24(19(16-29)13-21(23)28)34-9-11-36-12-10-34/h3-4,13-15,17,20,35H,5-12H2,1-2H3,(H,30,32)/t27-/m1/s1

InChIKey:

ODDUUXAHBDCKIJ-HHHXNRCGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@](c1ccc2cnc(cc2n1)Nc3cc(c(cc3F)C#N)N4CCOCC4)(C5CCN(CC5)C)O
OpenEye OEToolkits 2.0.7	CC(c1ccc2cnc(cc2n1)Nc3cc(c(cc3F)C#N)N4CCOCC4)(C5CCN(CC5)C)O
CACTVS 3.385	CN1CCC(CC1)[C](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(cc4F)C#N)cc3n2
CACTVS 3.385	CN1CCC(CC1)[C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(cc4F)C#N)cc3n2

Name:

5-fluoranyl-4-[[2-[(1R)-1-(1-methylpiperidin-4-yl)-1-oxidanyl-ethyl]-1,6-naphthyridin-7-yl]amino]-2-morpholin-4-yl-benzenecarbonitrile

ChEMBL:

CHEMBL5080566

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).