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BioLiP Library

PDB CCD ID: Q51
Number of entries in BioLiP: 1
Chemical formula: C32 H39 Cl N2 O5 S
InChI: InChI=1S/C32H39ClN2O5S/c1-20-5-3-7-29(36)26-11-8-24(26)17-35-18-32(14-4-6-22-15-25(33)10-12-27(22)32)19-40-30-13-9-23(16-28(30)35)31(37)34-41(38,39)21(20)2/h3,7,9-10,12-13,15-16,20-21,24,26,29,36H,4-6,8,11,14,17-19H2,1-2H3,(H,34,37)/b7-3+/t20-,21+,24-,26+,29-,32-/m0/s1
InChIKey: VRSBISSEYLZZBN-ZYVWNYNNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1C/C=C/[C@H](O)[C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N[S](=O)(=O)[C@@H]1C
ACDLabs 12.01C2CCc1c(ccc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(NS(C(C(CC=CC(C6C(C5)CC6)O)C)C)(=O)=O)=O
OpenEye OEToolkits 2.0.7CC1CC=CC(C2CCC2CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS(=O)(=O)C1C)O
CACTVS 3.385C[CH]1CC=C[CH](O)[CH]2CC[CH]2C[N]3C[C]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N[S](=O)(=O)[CH]1C
OpenEye OEToolkits 2.0.7C[C@H]1C/C=C/[C@@H]([C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS(=O)(=O)[C@@H]1C)O
Name:(4S,7aR,9aR,10S,11E,14S,15R)-6'-chloro-10-hydroxy-14,15-dimethyl-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: CHEMBL4476472
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)(download the PDF file).
  • 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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