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BioLiP

PDB CCD ID: SKC
Number of entries in BioLiP: 1
Chemical formula: C24 H20 Cl F2 N5 O
InChI: InChI=1S/C24H20ClF2N5O/c1-31-22(33)19-12-32(21-17(3-2-10-29-21)14-4-6-15(25)7-5-14)13-24(19,30-23(31)28)18-11-16(26)8-9-20(18)27/h2-11,19H,12-13H2,1H3,(H2,28,30)/t19-,24+/m0/s1
InChIKey: JZQJSLYBFWXABF-YADARESESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncccc3c4ccc(Cl)cc4)c5cc(F)ccc5F
OpenEye OEToolkits 2.0.7CN1C(=O)C2CN(CC2(NC1=N)c3cc(ccc3F)F)c4c(cccn4)c5ccc(cc5)Cl
ACDLabs 12.01Clc1ccc(cc1)c1cccnc1N1CC2(NC(=N)N(C)C(=O)C2C1)c1cc(F)ccc1F
OpenEye OEToolkits 2.0.7[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3c(cccn3)c4ccc(cc4)Cl)c5cc(ccc5F)F
CACTVS 3.385CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncccc3c4ccc(Cl)cc4)c5cc(F)ccc5F
Name:(2E,4aR,7aS)-6-[3-(4-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
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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