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BioLiP

PDB CCD ID: Q4Y
Number of entries in BioLiP: 1
Chemical formula: C30 H35 Cl N2 O5
InChI: InChI=1S/C30H35ClN2O5/c1-32-14-5-3-2-4-6-15-33-19-29(13-7-8-21-16-23(31)10-11-24(21)29)20-38-26-12-9-22(17-25(26)33)30(37,28(35)36)18-27(32)34/h3,5,9-12,16-17,37H,2,4,6-8,13-15,18-20H2,1H3,(H,35,36)/b5-3+/t29-,30+/m0/s1
InChIKey: YDILMFFNALPZSF-FHJBEINISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C/C=C/CCCC[N@@]2C[C@@]3(CCCc4cc(Cl)ccc34)COc5ccc(cc25)[C@](O)(CC1=O)C(O)=O
OpenEye OEToolkits 2.0.7CN1CC=CCCCCN2CC3(CCCc4c3ccc(c4)Cl)COc5c2cc(cc5)C(CC1=O)(C(=O)O)O
CACTVS 3.385CN1CC=CCCCC[N]2C[C]3(CCCc4cc(Cl)ccc34)COc5ccc(cc25)[C](O)(CC1=O)C(O)=O
OpenEye OEToolkits 2.0.7CN1C/C=C/CCCC[N@@]2C[C@@]3(CCCc4c3ccc(c4)Cl)COc5c2cc(cc5)[C@](CC1=O)(C(=O)O)O
ACDLabs 12.01C2CCc1c(ccc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(CC(N(CC=CCCCC5)C)=O)(C(O)=O)O
Name:(4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid
ChEMBL: CHEMBL4561691
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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