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BioLiP

PDB CCD ID: 30T
Number of entries in BioLiP: 3
Chemical formula: C26 H27 N5 O3 S
InChI: InChI=1S/C26H27N5O3S/c32-20-13-11-19(12-14-20)27-24-15-22(35(33,34)21-9-5-2-6-10-21)16-25(28-24)29-26-17-23(30-31-26)18-7-3-1-4-8-18/h1-10,15-17,19-20,32H,11-14H2,(H3,27,28,29,30,31)/t19-,20-
InChIKey: YIGXUZJWVOKKIO-MXVIHJGJSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1ccccc1)c3cc(nc(NC2CCC(O)CC2)c3)Nc4nnc(c4)c5ccccc5
CACTVS 3.385O[C@H]1CC[C@@H](CC1)Nc2cc(cc(Nc3cc([nH]n3)c4ccccc4)n2)[S](=O)(=O)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cc(n[nH]2)Nc3cc(cc(n3)NC4CCC(CC4)O)S(=O)(=O)c5ccccc5
CACTVS 3.385O[CH]1CC[CH](CC1)Nc2cc(cc(Nc3cc([nH]n3)c4ccccc4)n2)[S](=O)(=O)c5ccccc5
Name:trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol
ChEMBL: CHEMBL3355730
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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