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BioLiP

PDB CCD ID: N0J
Number of entries in BioLiP: 1
Chemical formula: C32 H39 Cl N2 O5 S
InChI: InChI=1S/C32H39ClN2O5S/c1-2-25-7-3-4-8-29(36)26-12-9-23(26)18-35-19-32(15-5-6-21-16-24(33)11-13-27(21)32)20-40-30-14-10-22(17-28(30)35)31(37)34-41(25,38)39/h4,8,10-11,13-14,16-17,23,25-26,29,36H,2-3,5-7,9,12,15,18-20H2,1H3,(H,34,37)/b8-4+/t23-,25+,26+,29-,32-/m0/s1
InChIKey: ZZVVBMLGOHPTPZ-ZHYCUCQBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@@H]1CC\C=C\[C@H](O)[C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N[S]1(=O)=O
OpenEye OEToolkits 2.0.7CCC1CCC=CC(C2CCC2CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS1(=O)=O)O
CACTVS 3.385CC[CH]1CCC=C[CH](O)[CH]2CC[CH]2C[N]3C[C]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N[S]1(=O)=O
ACDLabs 12.01CCC6CCC=CC(O)C1CCC1CN4CC2(CCCc3c2ccc(c3)Cl)COc5c4cc(cc5)C(NS6(=O)=O)=O
OpenEye OEToolkits 2.0.7CC[C@@H]1CC/C=C/[C@@H]([C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS1(=O)=O)O
Name:(4S,7aR,9aR,10S,11E,15R)-6'-chloro-15-ethyl-10-hydroxy-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione
ChEMBL: CHEMBL4560418
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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