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BioLiP

PDB CCD ID: 37P
Number of entries in BioLiP: 4
Chemical formula: C27 H27 N7 O10 S
InChI: InChI=1S/C27H27N7O10S/c28-25-22-26(30-11-29-25)34(12-31-22)27-24(39)23(38)20(44-27)10-42-45(40,41)33-21(37)4-2-1-3-13-7-16-19(9-17(13)36)43-18-8-14(35)5-6-15(18)32-16/h5-9,11-12,20,23-24,27,35,38-39H,1-4,10H2,(H,33,37)(H2,28,29,30)/t20-,23-,24-,27+/m1/s1
InChIKey: INHRVYHMUNZSSB-PKDYZCKRSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1C=C5Oc6cc(O)ccc6N=C5C=C1CCCCC(=O)NS(=O)(=O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
OpenEye OEToolkits 1.9.2c1cc2c(cc1O)OC3=CC(=O)C(=CC3=N2)CCCCC(=O)NS(=O)(=O)OC[C@@H]4[C@H]([C@H]([C@H](O4)n5cnc6c5ncnc6N)O)O
OpenEye OEToolkits 1.9.2c1cc2c(cc1O)OC3=CC(=O)C(=CC3=N2)CCCCC(=O)NS(=O)(=O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)CCCCC4=CC5=Nc6ccc(O)cc6OC5=CC4=O)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCCC4=CC5=Nc6ccc(O)cc6OC5=CC4=O)[C@@H](O)[C@H]3O
Name:5'-O-{[5-(7-hydroxy-3-oxo-3H-phenoxazin-2-yl)pentanoyl]sulfamoyl}adenosine
ZINC: ZINC000263620560
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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