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BioLiP

PDB CCD ID: ND6
Number of entries in BioLiP: 1
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:
SoftwareSMILES
ACDLabs 12.01O=C(Cc1ccc(cc1)C(C)CO)N1CCN(CC1)c1ccc(C#N)nn1
OpenEye OEToolkits 2.0.7C[C@@H](CO)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N
CACTVS 3.385C[C@@H](CO)c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1
OpenEye OEToolkits 2.0.7CC(CO)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N
CACTVS 3.385C[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, Peter L 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).

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