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BioLiP

PDB CCD ID: VCD
Number of entries in BioLiP: 2
Chemical formula: C21 H24 N4 O3 S
InChI: InChI=1S/C21H24N4O3S/c1-14-13-28-11-10-25(14)19-12-18(21(7-8-21)29(2,26)27)23-20(24-19)16-4-3-5-17-15(16)6-9-22-17/h3-6,9,12,14,22H,7-8,10-11,13H2,1-2H3/t14-/m1/s1
InChIKey: SCGCBAAYLFTIJU-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)[S](C)(=O)=O
ACDLabs 12.01C5OCC(C)N(c4cc(C1(S(C)(=O)=O)CC1)nc(c2cccc3c2ccn3)n4)C5
OpenEye OEToolkits 2.0.7CC1COCCN1c2cc(nc(n2)c3cccc4c3cc[nH]4)C5(CC5)S(=O)(=O)C
CACTVS 3.385C[CH]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4c3cc[nH]4)C5(CC5)S(=O)(=O)C
Name:4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole
ChEMBL: CHEMBL2325697
ZINC: ZINC000068244750
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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