SEQ2FUN

BioLiP

PDB CCD ID: A1IK3
Number of entries in BioLiP: 1
Chemical formula: C34 H41 Cl N6 O5 S2
InChI: InChI=1S/C34H41ClN6O5S2/c35-27-9-10-28(43)29-30(27)47-33-39-48(45,46)25-19-26(31(37-21-25)36-20-22-5-7-24(42)8-6-22)32(44)40(17-2-1-3-18-41(29)33)23-11-14-34(15-12-23)13-4-16-38-34/h5-10,19,21,23,38-39,42-43,47H,1-4,11-18,20H2,(H,36,37)/t23-,34+
InChIKey: GIQNFHLGMPQSSJ-OOKIHFLNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CNc2c3cc(cn2)S(=O)(=O)NC4=Sc5c(ccc(c5N4CCCCCN(C3=O)C6CCC7(CCCN7)CC6)O)Cl)O
CACTVS 3.385Oc1ccc(CNc2ncc3cc2C(=O)N(CCCCCN4C(=[SH]c5c(Cl)ccc(O)c45)N[S]3(=O)=O)[C@@H]6CC[C@@]7(CCCN7)CC6)cc1
CACTVS 3.385Oc1ccc(CNc2ncc3cc2C(=O)N(CCCCCN4C(=[SH]c5c(Cl)ccc(O)c45)N[S]3(=O)=O)[CH]6CC[C]7(CCCN7)CC6)cc1
Name:12-(1-aza-5-azanidaspiro[4.5]decan-8-yl)-18-[(1-chloro-3-hydroxy-1,2,3-benzothiadiazol-5-yl)-lambda4-sulfanylidene]-4-hydroxy-3,3-dioxo-3lambda6-thia-1,4,12,17-tetraza-2lambda6-thia-6,10,19-triaza-3
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).