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BioLiP

PDB CCD ID: A1LWS
Number of entries in BioLiP: 1
Chemical formula: C26 H32 N8 O2
InChI: InChI=1S/C26H32N8O2/c1-15-13-34(14-16(2)36-15)18-7-5-6-17(10-18)30-25-23-20(12-29-33-26(23)35)19(11-27)24(32-25)31-22-9-4-3-8-21(22)28/h5-7,10,12,15-16,21-22H,3-4,8-9,13-14,28H2,1-2H3,(H,33,35)(H2,30,31,32)/t15-,16+,21-,22+/m0/s1
InChIKey: KGWLGIOZFOBIIA-VYXDICFBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CN(C[CH](C)O1)c2cccc(Nc3nc(N[CH]4CCCC[CH]4N)c(C#N)c5C=NNC(=O)c35)c2
OpenEye OEToolkits 2.0.7CC1CN(CC(O1)C)c2cccc(c2)Nc3c4c(c(c(n3)NC5CCCCC5N)C#N)C=NNC4=O
OpenEye OEToolkits 2.0.7C[C@@H]1CN(C[C@@H](O1)C)c2cccc(c2)Nc3c4c(c(c(n3)N[C@@H]5CCCC[C@@H]5N)C#N)C=NNC4=O
CACTVS 3.385C[C@@H]1CN(C[C@H](C)O1)c2cccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)c(C#N)c5C=NNC(=O)c35)c2
Name:7-[[(1R,2S)-2-azanylcyclohexyl]amino]-5-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]amino]-4-oxidanylidene-3H-pyrido[3,4-d]pyridazine-8-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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