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BioLiP

PDB CCD ID: VMD
Number of entries in BioLiP: 2
Chemical formula: C20 H32 N6 O5 S
InChI: InChI=1S/C20H32N6O5S/c1-14-19(31-20(2,3)30-14)18(27)12-22-9-4-10-26-13-16(24-25-26)11-23-15-5-7-17(8-6-15)32(21,28)29/h5-8,13-14,18-19,22-23,27H,4,9-12H2,1-3H3,(H2,21,28,29)/t14-,18-,19-/m1/s1
InChIKey: FIIMEVMRINWZGW-NIKGAXFTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C(OC(O1)(C)C)C(CNCCCn2cc(nn2)CNc3ccc(cc3)S(=O)(=O)N)O
CACTVS 3.385C[C@H]1OC(C)(C)O[C@H]1[C@H](O)CNCCCn2cc(CNc3ccc(cc3)[S](N)(=O)=O)nn2
CACTVS 3.385C[CH]1OC(C)(C)O[CH]1[CH](O)CNCCCn2cc(CNc3ccc(cc3)[S](N)(=O)=O)nn2
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H](OC(O1)(C)C)[C@@H](CNCCCn2cc(nn2)CNc3ccc(cc3)S(=O)(=O)N)O
Name:4-[[1-[3-[[(2~{R})-2-oxidanyl-2-[(4~{S},5~{R})-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]amino]propyl]-1,2,3-triazol-4-yl]methylamino]benzenesulfonamide
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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