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BioLiP

PDB CCD ID: 604
Number of entries in BioLiP: 4
Chemical formula: C19 H21 Br N2 O10 S
InChI: InChI=1S/C19H21BrN2O10S/c1-8-11(18(26)27)6-13(31-8)33(29,30)21-7-12-15(23)16(24)14(19(28)32-12)22-17(25)9-3-2-4-10(20)5-9/h2-6,12,14-16,19,21,23-24,28H,7H2,1H3,(H,22,25)(H,26,27)/t12-,14-,15-,16-,19+/m1/s1
InChIKey: GEVMYBPXLUPCSS-OREGDWJXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1oc(cc1C(O)=O)[S](=O)(=O)NC[CH]2O[CH](O)[CH](NC(=O)c3cccc(Br)c3)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.4Cc1c(cc(o1)S(=O)(=O)NC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)c3cccc(c3)Br)O)O)C(=O)O
OpenEye OEToolkits 2.0.4Cc1c(cc(o1)S(=O)(=O)NCC2C(C(C(C(O2)O)NC(=O)c3cccc(c3)Br)O)O)C(=O)O
CACTVS 3.385Cc1oc(cc1C(O)=O)[S](=O)(=O)NC[C@H]2O[C@H](O)[C@H](NC(=O)c3cccc(Br)c3)[C@@H](O)[C@@H]2O
Name:2-[(3-bromobenzene-1-carbonyl)amino]-6-{[(4-carboxy-5-methylfuran-2-yl)sulfonyl]amino}-2,6-dideoxy-alpha-D-glucopyranos e;
5-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-[(3-bromophenyl)carbonylamino]-3,4,6-tris(oxidanyl)oxan-2-yl]methylsulfamoyl]-2-m ethyl-furan-3-carboxylic acid;
2-[(3-bromobenzene-1-carbonyl)amino]-6-{[(4-carboxy-5-methylfuran-2-yl)sulfonyl]amino}-2,6-dideoxy-alpha-D-glucose;
2-[(3-bromobenzene-1-carbonyl)amino]-6-{[(4-carboxy-5-methylfuran-2-yl)sulfonyl]amino}-2,6-dideoxy-D-glucose;
2-[(3-bromobenzene-1-carbonyl)amino]-6-{[(4-carboxy-5-methylfuran-2-yl)sulfonyl]amino}-2,6-dideoxy-glucose
ZINC: ZINC000200849034
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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