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BioLiP

PDB CCD ID: 10W
Number of entries in BioLiP: 2
Chemical formula: C24 H20 F N5 O S
InChI: InChI=1S/C24H20FN5OS/c1-29-22(31)18-13-30(17-5-3-2-4-6-17)14-24(18,28-23(29)27)21-10-9-20(32-21)15-7-8-19(25)16(11-15)12-26/h2-11,18H,13-14H2,1H3,(H2,27,28)/t18-,24-/m0/s1
InChIKey: DWVJKKOFIHHAKC-UUOWRZLLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1C(=O)C2CN(CC2(NC1=N)c3ccc(s3)c4ccc(c(c4)C#N)F)c5ccccc5
ACDLabs 12.01Fc5ccc(c1sc(cc1)C42NC(=[N@H])N(C(=O)C2CN(c3ccccc3)C4)C)cc5C#N
OpenEye OEToolkits 1.7.6[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3ccccc3)c4ccc(s4)c5ccc(c(c5)C#N)F
CACTVS 3.370CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ccccc3)c4sc(cc4)c5ccc(F)c(c5)C#N
CACTVS 3.370CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ccccc3)c4sc(cc4)c5ccc(F)c(c5)C#N
Name:2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile
ChEMBL: CHEMBL2178148
ZINC: ZINC000034787398
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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