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BioLiP

PDB CCD ID: BKL
Number of entries in BioLiP: 1
Chemical formula: C28 H37 Cl N2 O8
InChI: InChI=1S/C28H37ClN2O8/c1-15-8-7-9-22(37-6)28(35)14-20(38-26(34)30-28)16(2)25-27(3,39-25)21(32)13-23(33)31(4)18-11-17(10-15)12-19(36-5)24(18)29/h7-9,11-12,16,20-22,25,32,35H,10,13-14H2,1-6H3,(H,30,34)/b9-7+,15-8+/t16-,20+,21-,22+,25-,27-,28-/m0/s1
InChIKey: QWPXBEHQFHACTK-PVEDLESJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[C@@H]1/C=C/C=C(\C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](O)[C@]3(C)O[C@H]3[C@@H](C)[C@H]4C[C@@]1(O)NC(=O)O4
OpenEye OEToolkits 2.0.6CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)O)C)C)OC)(NC(=O)O2)O
OpenEye OEToolkits 2.0.6C[C@H]1[C@H]2C[C@]([C@@H](/C=C/C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)O)C)\C)OC)(NC(=O)O2)O
CACTVS 3.385CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](O)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4
ACDLabs 12.01C2C(N(c1c(Cl)c(OC)cc(c1)CC(=CC=CC(C4(NC(OC(C(C3C(C)(C2O)O3)C)C4)=O)O)OC)C)C)=O
Name:(1R,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaene-8,23-dione
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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