BioLiP

PDB

BioLiP

PDB CCD ID:

4VE

Number of entries in BioLiP:

Chemical formula:

C24 H20 F N5 O2

InChI:

InChI=1S/C24H20FN5O2/c1-14-6-7-16(15(2)27-24-29-19-12-17(25)8-9-21(19)32-24)11-18(14)28-23(31)20-13-26-22-5-3-4-10-30(20)22/h3-13,15H,1-2H3,(H,27,29)(H,28,31)/t15-/m0/s1

InChIKey:

YLTBELFOTTYXRF-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](Nc1oc2ccc(F)cc2n1)c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1NC(=O)c2cnc3n2cccc3)C(C)Nc4nc5cc(ccc5o4)F
CACTVS 3.385	C[C@H](Nc1oc2ccc(F)cc2n1)c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3
ACDLabs 12.01	CC(Nc1oc2c(n1)cc(cc2)F)c5ccc(C)c(NC(=O)c4n3c(cccc3)nc4)c5
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1NC(=O)c2cnc3n2cccc3)[C@H](C)Nc4nc5cc(ccc5o4)F

Name:

N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide

ChEMBL:

CHEMBL3608791

ZINC:

ZINC000220945800

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).