BioLiP

PDB

BioLiP

PDB CCD ID:

KID

Number of entries in BioLiP:

Chemical formula:

C20 H23 Cl2 N5 O

InChI:

InChI=1S/C20H23Cl2N5O/c1-20(12-23)7-10-26(11-8-20)19-24-27-9-6-14(17(27)18(28)25(19)2)13-4-3-5-15(21)16(13)22/h3-6,9H,7-8,10-12,23H2,1-2H3

InChIKey:

CURVWOSSQXPKOR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CCN(CC1)C2=Nn3ccc(c3C(=O)N2C)c4cccc(c4Cl)Cl)CN
CACTVS 3.385	CN1C(=O)c2n(ccc2c3cccc(Cl)c3Cl)N=C1N4CCC(C)(CN)CC4

Name:

2-[4-(aminomethyl)-4-methyl-piperidin-1-yl]-5-[2,3-bis(chloranyl)phenyl]-3-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-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).