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BioLiP

PDB CCD ID: VBA
Number of entries in BioLiP: 1
Chemical formula: C21 H24 N6 O6 S
InChI: InChI=1S/C21H24N6O6S/c22-34(31,32)33-11-14-8-17(20(30)18(14)28)25-21-15(9-23-12-24-21)19(29)16-6-7-27(26-16)10-13-4-2-1-3-5-13/h1-7,9,12,14,17-18,20,28,30H,8,10-11H2,(H2,22,31,32)(H,23,24,25)/t14-,17-,18-,20+/m1/s1
InChIKey: AGIKMOLYLSSZIM-ZESCBINXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c3ccn(Cc4ccccc4)n3)[C@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cn2ccc(n2)C(=O)c3cncnc3N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)COS(=O)(=O)N
ACDLabs 12.01C1C(COS(=O)(N)=O)C(C(C1Nc2c(cncn2)C(c4ccn(Cc3ccccc3)n4)=O)O)O
CACTVS 3.385N[S](=O)(=O)OC[CH]1C[CH](Nc2ncncc2C(=O)c3ccn(Cc4ccccc4)n3)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cn2ccc(n2)C(=O)c3cncnc3NC4CC(C(C4O)O)COS(=O)(=O)N
Name:[(1R,2R,3S,4R)-4-{[5-(1-benzyl-1H-pyrazole-3-carbonyl)pyrimidin-4-yl]amino}-2,3-dihydroxycyclopentyl]methyl sulfamate
ChEMBL: CHEMBL4878088
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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