SEQ2FUN

BioLiP

PDB CCD ID: ZPA
Number of entries in BioLiP: 2
Chemical formula: C26 H37 N3 O11 S
InChI: InChI=1S/C26H37N3O11S/c27-17(7-4-8-41-16-9-18(31)29(25(16)37)10-13-5-2-1-3-6-13)28-24-22(35)21(34)20(33)15(40-24)12-39-26-23(36)19(32)14(30)11-38-26/h1-3,5-6,14-16,19-24,26,30,32-36H,4,7-12H2,(H2,27,28)/t14-,15-,16-,19+,20-,21+,22-,23-,24-,26+/m1/s1
InChIKey: MKGCRBLJKRCKKQ-OGJWHHEUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN2C(=O)CC(C2=O)SCCCC(=N)NC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O
CACTVS 3.385O[CH]1CO[CH](OC[CH]2O[CH](NC(=N)CCCS[CH]3CC(=O)N(Cc4ccccc4)C3=O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
ACDLabs 12.01O=C3N(C(=O)CC3SCCCC(=[N@H])NC2OC(COC1OCC(O)C(O)C1O)C(O)C(O)C2O)Cc4ccccc4
CACTVS 3.385O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](NC(=N)CCCS[C@@H]3CC(=O)N(Cc4ccccc4)C3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.7.6[H]/N=C(/CCCS[C@@H]1CC(=O)N(C1=O)Cc2ccccc2)\N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O
Name:4-(N-benzylsuccinimide-3-sulfanyl)-N-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)butylamidine;
4-[(3R)-2,5-bis(oxidanylidene)-1-(phenylmethyl)pyrrolidin-3-yl]sulfanyl-N-[(2R,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-[[(2 S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]butanimidamide
ZINC: ZINC000098209670
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).