BioLiP

PDB

BioLiP

PDB CCD ID:

2HW

Number of entries in BioLiP:

Chemical formula:

C15 H19 N7 O

InChI:

InChI=1S/C15H19N7O/c16-10-2-1-7-22(9-10)12-3-4-18-8-11(12)21-15(23)13-14(17)20-6-5-19-13/h3-6,8,10H,1-2,7,9,16H2,(H2,17,20)(H,21,23)/t10-/m0/s1

InChIKey:

PKUDLMDWOHMCHC-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cncc(c1N2CCCC(C2)N)NC(=O)c3c(nccn3)N
CACTVS 3.385	N[CH]1CCCN(C1)c2ccncc2NC(=O)c3nccnc3N
ACDLabs 12.01	O=C(c1nccnc1N)Nc2cnccc2N3CCCC(N)C3
OpenEye OEToolkits 1.7.6	c1cncc(c1N2CCC[C@@H](C2)N)NC(=O)c3c(nccn3)N
CACTVS 3.385	N[C@H]1CCCN(C1)c2ccncc2NC(=O)c3nccnc3N

Name:

3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}pyrazine-2-carboxamide

ChEMBL:

CHEMBL3103857

ZINC:

ZINC000095920930

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).