BioLiP

PDB

BioLiP

PDB CCD ID:

A1BB5

Number of entries in BioLiP:

Chemical formula:

C15 H17 N5 O

InChI:

InChI=1S/C15H17N5O/c21-14-4-2-1-3-11(14)12-7-13-15(19-18-12)17-9-10-8-16-5-6-20(10)13/h1-4,7,10,16,21H,5-6,8-9H2,(H,17,19)/t10-/m0/s1

InChIKey:

ITVIJNLODUWYKZ-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)c2cc3c(nn2)NCC4N3CCNC4)O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)c2cc3c(nn2)NC[C@H]4N3CCNC4)O
CACTVS 3.385	Oc1ccccc1c2cc3N4CCNC[C@H]4CNc3nn2
CACTVS 3.385	Oc1ccccc1c2cc3N4CCNC[CH]4CNc3nn2
ACDLabs 14.52	Oc1ccccc1c1cc2c(NCC3CNCCN32)nn1

Name:

(2P)-2-[(6aS,11R)-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1',2':4,5]pyrazino[2,3-c]pyridazin-2-yl]phenol

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).