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BioLiP

PDB CCD ID: 50K
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N4 O
InChI: InChI=1S/C20H22N4O/c21-19(22)13-7-8-15-14(11-13)12-17(23-15)16-5-4-6-18(24-16)20(25)9-2-1-3-10-20/h4-8,11-12,23,25H,1-3,9-10H2,(H3,21,22)
InChIKey: VXVYXKAPTSJLCT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2[H]/N=C(/c1ccc2c(c1)cc([nH]2)c3cccc(n3)C4(CCCCC4)O)\N
CACTVS 3.385NC(=N)c1ccc2[nH]c(cc2c1)c3cccc(n3)C4(O)CCCCC4
ACDLabs 12.01N/C(c4ccc3nc(c2nc(C1(CCCCC1)O)ccc2)cc3c4)=N
OpenEye OEToolkits 1.9.2c1cc(nc(c1)C2(CCCCC2)O)c3cc4cc(ccc4[nH]3)C(=N)N
Name:2-[6-(1-hydroxycyclohexyl)pyridin-2-yl]-1H-indole-5-carboximidamide
ChEMBL: CHEMBL3632759
ZINC: ZINC000473158220
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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