BioLiP

PDB

BioLiP

PDB CCD ID:

7KA

Number of entries in BioLiP:

Chemical formula:

C19 H16 N8 O

InChI:

InChI=1S/C19H16N8O/c1-12(24-17-14(10-20)16(21)22-11-23-17)18-25-26-9-5-8-15(26)19(28)27(18)13-6-3-2-4-7-13/h2-9,11-12H,1H3,(H3,21,22,23,24)/t12-/m0/s1

InChIKey:

MDMKWYWCJZMADI-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C1=Nn2cccc2C(=O)N1c3ccccc3)Nc4c(c(ncn4)N)C#N
OpenEye OEToolkits 2.0.6	C[C@@H](C1=Nn2cccc2C(=O)N1c3ccccc3)Nc4c(c(ncn4)N)C#N
CACTVS 3.385	C[C@H](Nc1ncnc(N)c1C#N)C2=Nn3cccc3C(=O)N2c4ccccc4
CACTVS 3.385	C[CH](Nc1ncnc(N)c1C#N)C2=Nn3cccc3C(=O)N2c4ccccc4

Name:

4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

ChEMBL:

CHEMBL3901527

ZINC:

ZINC000205592152

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).