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BioLiP

PDB CCD ID: 5JH
Number of entries in BioLiP: 1
Chemical formula: C35 H49 Cl N2 O9
InChI: InChI=1S/C35H49ClN2O9/c1-8-9-10-11-15-30(40)46-28-19-29(39)38(5)24-17-23(18-25(43-6)31(24)36)16-21(2)13-12-14-27(44-7)35(42)20-26(45-33(41)37-35)22(3)32-34(28,4)47-32/h12-14,17-18,22,26-28,32,42H,8-11,15-16,19-20H2,1-7H3,(H,37,41)/b14-12+,21-13+/t22-,26-,27-,28+,32+,34+,35+/m1/s1
InChIKey: JUHLWCCZKVSYLI-QJSOEFEUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCC(=O)OC1CC(=O)N(c2cc(cc(c2Cl)OC)CC(=CC=CC(C3(CC(C(C4C1(O4)C)C)OC(=O)N3)O)OC)C)C
OpenEye OEToolkits 2.0.7CCCCCCC(=O)O[C@H]1CC(=O)N(c2cc(cc(c2Cl)OC)C/C(=C/C=C/[C@H]([C@]3(C[C@H]([C@H]([C@H]4[C@]1(O4)C)C)OC(=O)N3)O)OC)/C)C
ACDLabs 12.01CCCCCCC(=O)OC1CC(=O)N(C)c2cc(CC(C)=CC=CC(OC)C3(O)CC(OC(=O)N3)C(C)C3OC13C)cc(OC)c2Cl
CACTVS 3.385CCCCCCC(=O)O[C@H]1CC(=O)N(C)c2cc(C/C(=C/C=C/[C@@H](OC)[C@@]3(O)C[C@@H](OC(=O)N3)[C@@H](C)[C@@H]4O[C@@]14C)C)cc(OC)c2Cl
CACTVS 3.385CCCCCCC(=O)O[CH]1CC(=O)N(C)c2cc(CC(=CC=C[CH](OC)[C]3(O)C[CH](OC(=O)N3)[CH](C)[CH]4O[C]14C)C)cc(OC)c2Cl
Name:(1R,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl heptanoate
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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