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BioLiP

PDB CCD ID: 60Y
Number of entries in BioLiP: 2
Chemical formula: C22 H18 F N7 O S
InChI: InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1
InChIKey: PTLJUNIICOHEHE-JTSKRJEESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncc(F)cn3)c4scc(c4)c5cccc(c5)C#N
OpenEye OEToolkits 2.0.4[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3ncc(cn3)F)c4cc(cs4)c5cccc(c5)C#N
ACDLabs 12.01c1ccc(C#N)cc1c5cc(C34CN(c2ncc(F)cn2)CC3C(=O)N(C)\C(=N)N4)sc5
OpenEye OEToolkits 2.0.4CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5ncc(cn5)F
CACTVS 3.385CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncc(F)cn3)c4scc(c4)c5cccc(c5)C#N
Name:3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
ChEMBL: CHEMBL2178718
ZINC: ZINC000095576320
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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