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BioLiP

PDB CCD ID: WYU
Number of entries in BioLiP: 1
Chemical formula: C22 H26 N8 O S
InChI: InChI=1S/C22H26N8OS/c1-13-12-25-8-4-10-30(13)21-26-9-6-15(27-21)19-28-20(31-29-19)22(2)7-3-5-16-17(22)14(11-23)18(24)32-16/h6,9,13,25H,3-5,7-8,10,12,24H2,1-2H3/t13-,22-/m0/s1
InChIKey: ITTALXOYNGAVCQ-XMHCIUCPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1CNCCCN1c2nccc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C
OpenEye OEToolkits 2.0.7CC1CNCCCN1c2nccc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C
CACTVS 3.385C[CH]1CNCCCN1c2nccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45
CACTVS 3.385C[C@H]1CNCCCN1c2nccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45
Name:(4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-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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