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BioLiP

PDB CCD ID: YF9
Number of entries in BioLiP: 1
Chemical formula: C19 H18 Cl N5 O3 S
InChI: InChI=1S/C19H18ClN5O3S/c20-14-1-11-3-15(4-17(11)12(2-14)5-21)23-19-22-6-13-7-25(8-18(13)24-19)29(26,27)16-9-28-10-16/h1-2,6,15-16H,3-4,7-10H2,(H,22,23,24)/t15-/m1/s1
InChIKey: UHKXYXZSKFBQCD-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cc2C[CH](Cc2c(c1)C#N)Nc3ncc4CN(Cc4n3)[S](=O)(=O)C5COC5
OpenEye OEToolkits 2.0.7c1c(cc(c2c1C[C@@H](C2)Nc3ncc4c(n3)CN(C4)S(=O)(=O)C5COC5)C#N)Cl
OpenEye OEToolkits 2.0.7c1c(cc(c2c1CC(C2)Nc3ncc4c(n3)CN(C4)S(=O)(=O)C5COC5)C#N)Cl
CACTVS 3.385Clc1cc2C[C@@H](Cc2c(c1)C#N)Nc3ncc4CN(Cc4n3)[S](=O)(=O)C5COC5
ACDLabs 12.01O=S(=O)(N1Cc2nc(NC3Cc4cc(Cl)cc(C#N)c4C3)ncc2C1)C1COC1
Name:(2R)-6-chloro-2-{[6-(oxetane-3-sulfonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino}-2,3-dihydro-1H-indene-4-carbonitrile
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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