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BioLiP

PDB CCD ID: 5KT
Number of entries in BioLiP: 3
Chemical formula: C24 H28 N6 O8 S3
InChI: InChI=1S/C24H28N6O8S3/c31-7-15-19(33)17(29-5-13(25-27-29)11-1-3-39-9-11)21(35)23(37-15)41-24-22(36)18(20(34)16(8-32)38-24)30-6-14(26-28-30)12-2-4-40-10-12/h1-6,9-10,15-24,31-36H,7-8H2/t15-,16-,17+,18+,19+,20+,21-,22-,23+,24+/m1/s1
InChIKey: OYKAQKLJBYMZSV-VLLPDFJVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cscc1c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)n5cc(nn5)c6ccsc6)O)CO)O
OpenEye OEToolkits 1.9.2c1cscc1c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)n5cc(nn5)c6ccsc6)O)CO)O
CACTVS 3.385OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cscc4)[CH](O)[CH]([CH]1O)n5cc(nn5)c6cscc6
ACDLabs 12.01C(C4C(O)C(C(O)C(SC1C(O)C(C(C(O1)CO)O)n2cc(nn2)c3ccsc3)O4)n5cc(nn5)c6cscc6)O
CACTVS 3.385OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cscc4)[C@H](O)[C@H]([C@H]1O)n5cc(nn5)c6cscc6
Name:3-deoxy-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-1-thio-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranoside
ZINC: ZINC000584904834
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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