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BioLiP

PDB CCD ID: VU6
Number of entries in BioLiP: 1
Chemical formula: C24 H27 N7 O S
InChI: InChI=1S/C24H27N7OS/c1-14-13-27-10-11-31(14)23-28-9-6-17(29-23)20-15-4-2-7-24(21(15)32-30-20)8-3-5-18-19(24)16(12-25)22(26)33-18/h6,9,14,27H,2-5,7-8,10-11,13,26H2,1H3/t14-,24-/m0/s1
InChIKey: PVOYBVVIBNPTPJ-BSEYFRJRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1CNCCN1c2nccc(n2)c3noc4c3CCC[C@@]45CCCc6sc(N)c(C#N)c56
OpenEye OEToolkits 2.0.7CC1CNCCN1c2nccc(n2)c3c4c(on3)C5(CCC4)CCCc6c5c(c(s6)N)C#N
OpenEye OEToolkits 2.0.7C[C@H]1CNCCN1c2nccc(n2)c3c4c(on3)[C@@]5(CCC4)CCCc6c5c(c(s6)N)C#N
CACTVS 3.385C[CH]1CNCCN1c2nccc(n2)c3noc4c3CCC[C]45CCCc6sc(N)c(C#N)c56
Name:(7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-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)(download the PDF file).
  • 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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