SEQ2FUN

BioLiP

PDB CCD ID: WB3
Number of entries in BioLiP: 2
Chemical formula: C31 H32 N6 O3 S
InChI: InChI=1S/C31H32N6O3S/c1-21-18-24(6-4-14-32)19-22(2)28(21)40-30-27-7-5-15-33-29(27)35-31(36-30)34-25-12-16-37(17-13-25)20-23-8-10-26(11-9-23)41(3,38)39/h4-11,15,18-19,25H,12-13,16-17,20H2,1-3H3,(H,33,34,35,36)/b6-4+
InChIKey: GIPFCGYDMDLDIO-GQCTYLIASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C=CC#N)cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](C)(=O)=O)nc5ncccc25
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Oc2c3cccnc3nc(n2)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)C)C)/C=C/C#N
CACTVS 3.385Cc1cc(\C=C\C#N)cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](C)(=O)=O)nc5ncccc25
ACDLabs 12.01Cc1cc(\C=C\C#N)cc(C)c1Oc1nc(nc2ncccc21)NC1CCN(Cc2ccc(cc2)S(C)(=O)=O)CC1
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Oc2c3cccnc3nc(n2)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)C)C)C=CC#N
Name:(2E)-3-[4-({2-[(1-{[4-(methanesulfonyl)phenyl]methyl}piperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl}oxy)-3,5-dimethylphenyl]prop-2-enenitrile
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).