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BioLiP

PDB CCD ID: Q4V
Number of entries in BioLiP: 1
Chemical formula: C33 H39 Cl N2 O6
InChI: InChI=1S/C33H39ClN2O6/c1-35-14-3-2-6-28(37)25-10-7-22(25)18-36-19-32(13-4-5-21-15-24(34)9-11-26(21)32)20-42-29-12-8-23(16-27(29)36)33(41,31(39)40)17-30(35)38/h2,6,8-9,11-12,15-16,22,25,28,37,41H,3-5,7,10,13-14,17-20H2,1H3,(H,39,40)/b6-2+/t22-,25+,28-,32-,33+/m0/s1
InChIKey: LHIKAJSPOXPDMX-FZJWRLMFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CC/C=C/[C@@H]([C@@H]2CC[C@H]2CN3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)[C@](CC1=O)(C(=O)O)O)O
CACTVS 3.385CN1CCC=C[CH](O)[CH]2CC[CH]2CN3C[C]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)[C](O)(CC1=O)C(O)=O
ACDLabs 12.01C2CCc1c(ccc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(CC(N(CCC=CC(C6C(C5)CC6)O)C)=O)(C(O)=O)O
OpenEye OEToolkits 2.0.7CN1CCC=CC(C2CCC2CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(CC1=O)(C(=O)O)O)O
CACTVS 3.385CN1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN3C[C@@]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)[C@](O)(CC1=O)C(O)=O
Name:(4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid
ChEMBL: CHEMBL4542646
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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