BioLiP

PDB

BioLiP

PDB CCD ID:

RNX

Number of entries in BioLiP:

Chemical formula:

C28 H38 F2 N10 O4

InChI:

InChI=1S/C28H38F2N10O4/c1-3-21(41)37-6-4-19(5-7-37)16-44-17-22(42)38-8-10-39(11-9-38)27-34-25(20-14-32-26(31)33-23(20)24(29)30)35-28(36-27)40-12-13-43-15-18(40)2/h3,14,18-19,24H,1,4-13,15-17H2,2H3,(H2,31,32,33)/t18-/m0/s1

InChIKey:

PVVOFYPFCTWUAT-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1COCCN1c2nc(nc(n2)c3cnc(N)nc3C(F)F)N4CCN(CC4)C(=O)COCC5CCN(CC5)C(=O)C=C
CACTVS 3.385	C[C@H]1COCCN1c2nc(nc(n2)c3cnc(N)nc3C(F)F)N4CCN(CC4)C(=O)COCC5CCN(CC5)C(=O)C=C
OpenEye OEToolkits 2.0.7	C[C@H]1COCCN1c2nc(nc(n2)N3CCN(CC3)C(=O)COCC4CCN(CC4)C(=O)C=C)c5cnc(nc5C(F)F)N
OpenEye OEToolkits 2.0.7	CC1COCCN1c2nc(nc(n2)N3CCN(CC3)C(=O)COCC4CCN(CC4)C(=O)C=C)c5cnc(nc5C(F)F)N
ACDLabs 12.01	C=CC(=O)N1CCC(CC1)COCC(=O)N1CCN(CC1)c1nc(nc(n1)c1cnc(N)nc1C(F)F)N1CCOCC1C

Name:

1-(4-{[2-(4-{(4P)-4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethoxy]methyl}piperidin-1-yl)prop-2-en-1-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).