BioLiP

PDB

BioLiP

PDB CCD ID:

G2N

Number of entries in BioLiP:

Chemical formula:

C17 H19 N5 O2

InChI:

InChI=1S/C17H19N5O2/c1-3-24-17(23)21-13-9-12-15(16(18)20-13)22-14(10(2)19-12)11-7-5-4-6-8-11/h4-10,19H,3H2,1-2H3,(H3,18,20,21,23)/t10-/m1/s1

InChIKey:

XXBDOTXPQDVHIP-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCOC(=O)Nc1cc2c(c(n1)N)N=C(C(N2)C)c3ccccc3
OpenEye OEToolkits 1.7.0	CCOC(=O)Nc1cc2c(c(n1)N)N=C([C@H](N2)C)c3ccccc3
CACTVS 3.370	CCOC(=O)Nc1cc2N[C@H](C)C(=Nc2c(N)n1)c3ccccc3
CACTVS 3.370	CCOC(=O)Nc1cc2N[CH](C)C(=Nc2c(N)n1)c3ccccc3
ACDLabs 12.01	O=C(OCC)Nc2nc(c3N=C(c1ccccc1)C(Nc3c2)C)N

Name:

ethyl [(2R)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate

ChEMBL:

CHEMBL1232907

ZINC:

ZINC000003787618

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).