BioLiP

PDB

BioLiP

PDB CCD ID:

X7T

Number of entries in BioLiP:

Chemical formula:

C24 H29 F2 N5 O3

InChI:

InChI=1S/C24H29F2N5O3/c1-15(32)31-10-6-20-21(13-31)28-23(27-17-7-11-33-14-17)24(29-20)30-8-4-18(5-9-30)34-22-3-2-16(25)12-19(22)26/h2-3,12,17-18H,4-11,13-14H2,1H3,(H,27,28)/t17-/m1/s1

InChIKey:

HSWVJQBEXRKOBZ-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1CCc2c(nc(c(n2)N3CCC(CC3)Oc4ccc(cc4F)F)N[C@@H]5CCOC5)C1
ACDLabs 12.01	Fc1ccc(OC2CCN(CC2)c2nc3CCN(Cc3nc2NC2CCOC2)C(C)=O)c(F)c1
CACTVS 3.385	CC(=O)N1CCc2nc(N3CCC(CC3)Oc4ccc(F)cc4F)c(N[C@@H]5CCOC5)nc2C1
OpenEye OEToolkits 2.0.7	CC(=O)N1CCc2c(nc(c(n2)N3CCC(CC3)Oc4ccc(cc4F)F)NC5CCOC5)C1
CACTVS 3.385	CC(=O)N1CCc2nc(N3CCC(CC3)Oc4ccc(F)cc4F)c(N[CH]5CCOC5)nc2C1

Name:

1-{2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-{[(3R)-oxolan-3-yl]amino}-7,8-dihydropyrido[3,4-b]pyrazin-6(5H)-yl}ethan-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).