BioLiP

PDB

BioLiP

PDB CCD ID:

VBD

Number of entries in BioLiP:

Chemical formula:

C20 H19 F2 N5 O2

InChI:

InChI=1S/C20H19F2N5O2/c1-3-6-26-16-9-23-20(24-13-7-14(21)17(28)15(22)8-13)25-18(16)27(10-12-4-5-12)11(2)19(26)29/h1,7-9,11-12,28H,4-6,10H2,2H3,(H,23,24,25)/t11-/m0/s1

InChIKey:

VCABIQKTZQAYKL-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4)F)O)F)CC#C
CACTVS 3.385	C[CH]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O
ACDLabs 12.01	c4(c(c(F)cc(Nc1ncc2c(n1)N(C(C(N2CC#C)=O)C)CC3CC3)c4)O)F
OpenEye OEToolkits 2.0.7	C[C@H]1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4)F)O)F)CC#C
CACTVS 3.385	C[C@@H]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O

Name:

(7S)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one

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).