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BioLiP

PDB CCD ID: 8DV
Number of entries in BioLiP: 1
Chemical formula: C23 H26 N4 O3 S
InChI: InChI=1S/C23H26N4O3S/c1-15-14-30-12-11-27(15)21-13-20(23(8-9-23)31(28,29)16-5-6-16)25-22(26-21)18-3-2-4-19-17(18)7-10-24-19/h2-4,7,10,13,15-16,24H,5-6,8-9,11-12,14H2,1H3/t15-/m1/s1
InChIKey: NTJNSGIJAQGTSK-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4c3cc[nH]4)C5(CC5)S(=O)(=O)C6CC6
CACTVS 3.385C[CH]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)[S](=O)(=O)C6CC6
CACTVS 3.385C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)[S](=O)(=O)C6CC6
OpenEye OEToolkits 2.0.6CC1COCCN1c2cc(nc(n2)c3cccc4c3cc[nH]4)C5(CC5)S(=O)(=O)C6CC6
ACDLabs 12.01C1(C)COCCN1c6cc(C3(S(=O)(=O)C2CC2)CC3)nc(c4c5c(ccc4)ncc5)n6
Name:(R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine;
4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl}-1H-indole
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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