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BioLiP

PDB CCD ID: A1H46
Number of entries in BioLiP: 1
Chemical formula: C31 H37 Cl N8 O2
InChI: InChI=1S/C31H37ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,9-10,12-13,17-20,34H,6-8,11,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/t20-,31+/m1/s1
InChIKey: RKBUTLKOTGZCGA-QJWGWKRISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCCC(=O)Nc1ccc(nc1)C(=O)N[C@@]2(C)CCC[C@H](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45
OpenEye OEToolkits 2.0.7C[C@@]1(CCC[C@H](C1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl)NC(=O)c5ccc(cn5)NC(=O)CCCN(C)C
OpenEye OEToolkits 2.0.7CC1(CCCC(C1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl)NC(=O)c5ccc(cn5)NC(=O)CCCN(C)C
CACTVS 3.385CN(C)CCCC(=O)Nc1ccc(nc1)C(=O)N[C]2(C)CCC[CH](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45
Name:~{N}-[(1~{S},3~{R})-3-[[5-chloranyl-4-(1~{H}-indol-3-yl)pyrimidin-2-yl]amino]-1-methyl-cyclohexyl]-5-[4-(dimethylamino)butanoylamino]pyridine-2-carboxamide
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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