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BioLiP Library

PDB CCD ID: 3P6
Number of entries in BioLiP: 1
Chemical formula: C25 H27 F2 N5 O3 S
InChI: InChI=1S/C25H27F2N5O3S/c1-24-12-18-17(11-20(24)25(24,26)27)21(31-30-18)23(33)29-16-13-28-32(14-16)22(15-7-3-2-4-8-15)19-9-5-6-10-36(19,34)35/h2-4,7-8,13-14,19-20,22H,5-6,9-12H2,1H3,(H,29,33)(H,30,31)/t19-,20+,22-,24-/m1/s1
InChIKey: JNRFIKALOWSUBG-DAVFGYKESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@]12Cc3c(c(n[nH]3)C(=O)Nc4cnn(c4)[C@H](c5ccccc5)[C@H]6CCCCS6(=O)=O)C[C@@H]1C2(F)F
OpenEye OEToolkits 1.7.6CC12Cc3c(c(n[nH]3)C(=O)Nc4cnn(c4)C(c5ccccc5)C6CCCCS6(=O)=O)CC1C2(F)F
CACTVS 3.385C[C]12Cc3[nH]nc(C(=O)Nc4cnn(c4)[CH]([CH]5CCCC[S]5(=O)=O)c6ccccc6)c3C[CH]1C2(F)F
CACTVS 3.385C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn(c4)[C@@H]([C@H]5CCCC[S]5(=O)=O)c6ccccc6)c3C[C@@H]1C2(F)F
ACDLabs 12.01O=S6(=O)C(C(c1ccccc1)n5ncc(NC(=O)c2nnc4c2CC3C(F)(F)C3(C)C4)c5)CCCC6
Name:(4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide
ChEMBL: CHEMBL3426309
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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