SEQ2FUN

BioLiP

PDB CCD ID: OFU
Number of entries in BioLiP: 5
Chemical formula: C23 H28 N7 O2 S
InChI: InChI=1S/C23H27N7O2S/c1-13(15-6-5-11-30(15)3)31-17-8-10-26-20(27-17)21-28-22(32-29-21)23(2)9-4-7-16-18(23)14(12-24)19(25)33-16/h8,10,13,15H,4-7,9,11,25H2,1-3H3/p+1/t13-,15-,23-/m0/s1
InChIKey: MIUFORKWYHBPRW-HMFCALDFSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C1CCC[NH+]1C)Oc2ccnc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C
OpenEye OEToolkits 2.0.7C[C@@H]([C@@H]1CCC[NH+]1C)Oc2ccnc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C
CACTVS 3.385C[C@H](Oc1ccnc(n1)c2noc(n2)[C@@]3(C)CCCc4sc(N)c(C#N)c34)[C@@H]5CCC[NH+]5C
CACTVS 3.385C[CH](Oc1ccnc(n1)c2noc(n2)[C]3(C)CCCc4sc(N)c(C#N)c34)[CH]5CCC[NH+]5C
Name:(4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-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).