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BioLiP

PDB CCD ID: 06M
Number of entries in BioLiP: 1
Chemical formula: C26 H25 N7 O2 S
InChI: InChI=1S/C26H25N7O2S/c1-3-4-13-33-15-19(16-5-10-28-22(16)25(33)34)20-14-21(26(8-9-26)36(2,27)35)32-24(31-20)18-7-12-30-23-17(18)6-11-29-23/h3,5-7,10-12,14-15,27-28H,1,4,8-9,13H2,2H3,(H,29,30)/t36-/m1/s1
InChIKey: NMVFVIXUIFRHAI-PSXMRANNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S@@](=N)(=O)C1(CC1)c2cc(nc(n2)c3ccnc4[nH]ccc34)C5=CN(CCC=C)C(=O)c6[nH]ccc56
OpenEye OEToolkits 2.0.7CS(=N)(=O)C1(CC1)c2cc(nc(n2)c3ccnc4c3cc[nH]4)C5=CN(C(=O)c6c5cc[nH]6)CCC=C
ACDLabs 12.01CS(=N)(=O)C1(CC1)c1cc(nc(n1)c1ccnc2[NH]ccc21)C1=CN(CCC=C)C(=O)c2[NH]ccc12
CACTVS 3.385C[S](=N)(=O)C1(CC1)c2cc(nc(n2)c3ccnc4[nH]ccc34)C5=CN(CCC=C)C(=O)c6[nH]ccc56
Name:6-(but-3-en-1-yl)-4-[6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-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).
  • 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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