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BioLiP

PDB CCD ID: B39
Number of entries in BioLiP: 4
Chemical formula: C21 H25 N5 O4 S
InChI: InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
InChIKey: MPUQHZXIXSTTDU-QXGSTGNESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[S](=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)n2ccc3c(N[C@H]4CCc5ccccc45)ncnc23
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CCC2Nc3c4ccn(c4ncn3)C5CC(C(C5)O)COS(=O)(=O)N
ACDLabs 10.04O=S(=O)(OCC5CC(n2c1ncnc(c1cc2)NC4c3ccccc3CC4)CC5O)N
CACTVS 3.341N[S](=O)(=O)OC[CH]1C[CH](C[CH]1O)n2ccc3c(N[CH]4CCc5ccccc45)ncnc23
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CC[C@@H]2Nc3c4ccn(c4ncn3)[C@@H]5C[C@H]([C@H](C5)O)COS(=O)(=O)N
Name:[(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate
ChEMBL: CHEMBL1231160
DrugBank: DB11759
ZINC: ZINC000058660702
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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