BioLiP

PDB

BioLiP

PDB CCD ID:

A1BNO

Number of entries in BioLiP:

Chemical formula:

C23 H19 F3 N10 O4

InChI:

InChI=1S/C23H19F3N10O4/c1-11(19(37)32-15-6-4-5-14(31-15)13-7-27-21(28-8-13)23(24,25)26)36-10-29-18-17(36)20(38)35(22(39)34(18)3)9-16-30-12(2)33-40-16/h4-8,10-11H,9H2,1-3H3,(H,31,32,37)

InChIKey:

UMRMICUACMEDEJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](n1cnc2N(C)C(=O)N(Cc3onc(C)n3)C(=O)c12)C(=O)Nc4cccc(n4)c5cnc(nc5)C(F)(F)F
ACDLabs 14.52	Cc1nc(CN2C(=O)N(C)c3ncn(C(C)C(=O)Nc4cccc(n4)c4cnc(nc4)C(F)(F)F)c3C2=O)on1
CACTVS 3.385	C[C@H](n1cnc2N(C)C(=O)N(Cc3onc(C)n3)C(=O)c12)C(=O)Nc4cccc(n4)c5cnc(nc5)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	Cc1nc(on1)CN2C(=O)c3c(ncn3[C@@H](C)C(=O)Nc4cccc(n4)c5cnc(nc5)C(F)(F)F)N(C2=O)C
OpenEye OEToolkits 3.1.0.0	Cc1nc(on1)CN2C(=O)c3c(ncn3C(C)C(=O)Nc4cccc(n4)c5cnc(nc5)C(F)(F)F)N(C2=O)C

Name:

(2S)-2-{3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}-N-{6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl}propanamide

ChEMBL:

CHEMBL5832710

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).