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BioLiP

PDB CCD ID: N0M
Number of entries in BioLiP: 1
Chemical formula: C31 H39 Cl N2 O5 S
InChI: InChI=1S/C31H39ClN2O5S/c1-20-5-2-3-7-28(35)25-11-8-23(25)17-34-18-31(14-4-6-21-15-24(32)10-12-26(21)31)19-39-29-13-9-22(16-27(29)34)30(36)33-40(20,37)38/h9-10,12-13,15-16,20,23,25,28,35H,2-8,11,14,17-19H2,1H3,(H,33,36)/t20-,23+,25-,28+,31+/m1/s1
InChIKey: BNATWTSFOSDXBZ-CQYHMPFISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1CCCC[C@@H]([C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS1(=O)=O)O
CACTVS 3.385C[CH]1CCCC[CH](O)[CH]2CC[CH]2C[N]3C[C]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N[S]1(=O)=O
ACDLabs 12.01C2CCc1c(ccc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(NS(C(CCCCC(C6C(C5)CC6)O)C)(=O)=O)=O
OpenEye OEToolkits 2.0.7CC1CCCCC(C2CCC2CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS1(=O)=O)O
CACTVS 3.385C[C@@H]1CCCC[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
Name:(4S,7aR,9aR,10S,15R)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,11,12,13,14,15-dodecahydro-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: CHEMBL4465718
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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