BioLiP

PDB

BioLiP

PDB CCD ID:

ZKI

Number of entries in BioLiP:

Chemical formula:

C17 H14 Cl2 N4 O

InChI:

InChI=1S/C17H14Cl2N4O/c18-14-7-12-13(8-15(14)19)17(21-11-3-6-24-9-11)23-22-16(12)10-1-4-20-5-2-10/h1-2,4-5,7-8,11H,3,6,9H2,(H,21,23)/t11-/m1/s1

InChIKey:

VPPZBKRTEZMHNH-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cc2c(N[C@@H]3CCOC3)nnc(c4ccncc4)c2cc1Cl
ACDLabs 12.01	Clc1cc2c(nnc(c3ccncc3)c2cc1Cl)NC1CCOC1
OpenEye OEToolkits 2.0.7	c1cnccc1c2c3cc(c(cc3c(nn2)NC4CCOC4)Cl)Cl
OpenEye OEToolkits 2.0.7	c1cnccc1c2c3cc(c(cc3c(nn2)N[C@@H]4CCOC4)Cl)Cl
CACTVS 3.385	Clc1cc2c(N[CH]3CCOC3)nnc(c4ccncc4)c2cc1Cl

Name:

6,7-dichloro-N-[(3R)-oxolan-3-yl]-4-(pyridin-4-yl)phthalazin-1-amine

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).