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BioLiP Library

PDB CCD ID: UXM
Number of entries in BioLiP: 0
Chemical formula: C22 H24 N6 O S
InChI: InChI=1S/C22H24N6OS/c1-2-16-17(12-23)21(28-10-8-15(25)9-11-28)27-22(18(16)13-24)30-19(20(26)29)14-6-4-3-5-7-14/h3-7,15,19H,2,8-11,25H2,1H3,(H2,26,29)/t19-/m1/s1
InChIKey: KNKHRZYILDZLRE-LJQANCHMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(C(c1ccccc1)Sc3c(c(CC)c(c(N2CCC(CC2)N)n3)C#N)C#N)(N)=O
CACTVS 3.385CCc1c(C#N)c(S[CH](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N
CACTVS 3.385CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N
OpenEye OEToolkits 2.0.7CCc1c(c(nc(c1C#N)SC(c2ccccc2)C(=O)N)N3CCC(CC3)N)C#N
OpenEye OEToolkits 2.0.7CCc1c(c(nc(c1C#N)S[C@H](c2ccccc2)C(=O)N)N3CCC(CC3)N)C#N
Name:(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-phenylacetamide
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)(download the PDF file).
  • 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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