BioLiP

PDB

BioLiP

PDB CCD ID:

I5R

Number of entries in BioLiP:

Chemical formula:

C16 H14 N4 O

InChI:

InChI=1S/C16H14N4O/c21-16-14(19-13-6-3-7-17-15(13)20-16)8-10-9-18-12-5-2-1-4-11(10)12/h1-7,9,14,18-19H,8H2,(H,17,20,21)/t14-/m1/s1

InChIKey:

DNASGFXXJPEUMJ-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O=C1Nc2ncccc2N[CH]1Cc3c[nH]c4ccccc34
ACDLabs 12.01	O=C2Nc1ncccc1NC2Cc4c3ccccc3nc4
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)c(c[nH]2)C[C@@H]3C(=O)Nc4c(cccn4)N3
CACTVS 3.370	O=C1Nc2ncccc2N[C@@H]1Cc3c[nH]c4ccccc34
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)c(c[nH]2)CC3C(=O)Nc4c(cccn4)N3

Name:

(2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one

ChEMBL:

CHEMBL3969394

ZINC:

ZINC000095920898

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).