BioLiP

PDB

BioLiP

PDB CCD ID:

ND6

Number of entries in BioLiP:

Chemical formula:

C20 H23 N5 O2

InChI:

InChI=1S/C20H23N5O2/c1-15(14-26)17-4-2-16(3-5-17)12-20(27)25-10-8-24(9-11-25)19-7-6-18(13-21)22-23-19/h2-7,15,26H,8-12,14H2,1H3/t15-/m0/s1

InChIKey:

YTRLPBJDLDKLMQ-HNNXBMFYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Cc1ccc(cc1)C(C)CO)N1CCN(CC1)c1ccc(C#N)nn1
OpenEye OEToolkits 2.0.7	C[C@@H](CO)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N
CACTVS 3.385	C[C@@H](CO)c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1
OpenEye OEToolkits 2.0.7	CC(CO)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N
CACTVS 3.385	C[CH](CO)c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1

Name:

6-[4-({4-[(2R)-1-hydroxypropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile

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).