SEQ2FUN

BioLiP

PDB CCD ID: A1IHE
Number of entries in BioLiP: 2
Chemical formula: C25 H24 Cl2 N2 O7 S
InChI: InChI=1S/C25H24Cl2N2O7S/c1-3-8-34-23-22(35-12-20-28-17-7-4-13(24(32)33)9-18(17)29(20)2)21(31)19(11-30)36-25(23)37-14-5-6-15(26)16(27)10-14/h1,4-7,9-10,19,21-23,25,30-31H,8,11-12H2,2H3,(H,32,33)/t19-,21+,22+,23-,25-/m1/s1
InChIKey: QFRHUULPFZESGE-BQYMIBSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c2cc(ccc2nc1COC3C(C(OC(C3OCC#C)Sc4ccc(c(c4)Cl)Cl)CO)O)C(=O)O
CACTVS 3.385Cn1c(CO[C@H]2[C@@H](O)[C@@H](CO)O[C@H](Sc3ccc(Cl)c(Cl)c3)[C@@H]2OCC#C)nc4ccc(cc14)C(O)=O
CACTVS 3.385Cn1c(CO[CH]2[CH](O)[CH](CO)O[CH](Sc3ccc(Cl)c(Cl)c3)[CH]2OCC#C)nc4ccc(cc14)C(O)=O
OpenEye OEToolkits 2.0.7Cn1c2cc(ccc2nc1CO[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3OCC#C)Sc4ccc(c(c4)Cl)Cl)CO)O)C(=O)O
Name:2-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-5-oxidanyl-3-prop-2-ynoxy-oxan-4-yl]oxymethyl]-3-methyl-benzimidazole-5-carboxylic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).