BioLiP

PDB

BioLiP

PDB CCD ID:

6RL

Number of entries in BioLiP:

Chemical formula:

C18 H20 F N5 O2

InChI:

InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1

InChIKey:

IWYJYHUNXVAVAA-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CN1C(=O)C=C(N(C1=O)Cc2cc(ccc2C#N)F)N3CCC[C@H](C3)N
OpenEye OEToolkits 2.0.5	CN1C(=O)C=C(N(C1=O)Cc2cc(ccc2C#N)F)N3CCCC(C3)N
CACTVS 3.385	CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc3cc(F)ccc3C#N)C1=O
CACTVS 3.385	CN1C(=O)C=C(N2CCC[CH](N)C2)N(Cc3cc(F)ccc3C#N)C1=O

Name:

2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarboni trile;
SYR-472

ChEMBL:

CHEMBL1650443

DrugBank:

DB15323

ZINC:

ZINC000034505198

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).