BioLiP

PDB

BioLiP

PDB CCD ID:

18P

Number of entries in BioLiP:

Chemical formula:

C18 H18 Cl N5 O2

InChI:

InChI=1S/C18H18ClN5O2/c1-18(17(26)24(2)10-15(20)23-18)11-4-3-5-13(8-11)22-16(25)14-7-6-12(19)9-21-14/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,25)/t18-/m1/s1

InChIKey:

MRYFMHAPTQCQLE-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CN1CC(=N[C@@](C)(C1=O)c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N
ACDLabs 12.01	Clc1ccc(nc1)C(=O)Nc2cccc(c2)C3(N=C(N)CN(C3=O)C)C
OpenEye OEToolkits 1.7.2	C[C@]1(C(=O)N(CC(=N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)Cl
OpenEye OEToolkits 1.7.2	CC1(C(=O)N(CC(=N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)Cl
CACTVS 3.370	CN1CC(=N[C](C)(C1=O)c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N

Name:

N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide

ChEMBL:

CHEMBL1923160

ZINC:

ZINC000072318808

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).