BioLiP

PDB

BioLiP

PDB CCD ID:

G4V

Number of entries in BioLiP:

Chemical formula:

C18 H17 F2 N5 O2

InChI:

InChI=1S/C18H17F2N5O2/c1-26-5-4-12-7-22-17-15(12)16(23-10-24-17)11-2-3-14-13(6-11)25(9-21)8-18(19,20)27-14/h2-3,6-7,9-10,21H,4-5,8H2,1H3,(H,22,23,24)/b21-9-

InChIKey:

YVXZGNOOOFSANU-NKVSQWTQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COCCc1c[nH]c2c1c(ncn2)c3ccc4c(c3)N(CC(O4)(F)F)C=N
OpenEye OEToolkits 2.0.6	[H]/N=C\N1CC(Oc2c1cc(cc2)c3c4c(c[nH]c4ncn3)CCOC)(F)F
ACDLabs 12.01	n1cc(c4c1ncnc4c3cc2N(/C=N)CC(F)(F)Oc2cc3)CCOC
CACTVS 3.385	COCCc1c[nH]c2ncnc(c3ccc4OC(F)(F)CN(C=N)c4c3)c12

Name:

(Z)-1-{2,2-difluoro-6-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-4H-1,4-benzoxazin-4-yl}methanimine

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).