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BioLiP

PDB CCD ID: ENX
Number of entries in BioLiP: 5
Chemical formula: C33 H45 Cl2 N O11
InChI: InChI=1S/C33H45Cl2NO11/c1-4-5-13-26(47-33(36)45)29(35)24(38)18-25(39)31(42)30(41)20(3)22(34)12-8-6-10-19(2)11-7-9-14-28(40)46-27-17-21(32(43)44)15-16-23(27)37/h5-14,20-21,23-24,26-27,29-31,37-38,41-42H,4,15-18H2,1-3H3,(H2,36,45)(H,43,44)/b8-6+,11-7+,13-5+,14-9+,19-10+,22-12-/t20-,21+,23+,24-,26-,27-,29+,30-,31-/m1/s1
InChIKey: IWBADCVFZDCUTN-OCXJTLLTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC\C=C\[C@@H](OC(N)=O)[C@@H](Cl)[C@H](O)CC(=O)[C@@H](O)[C@H](O)[C@H](C)\C(Cl)=C\C=C\C=C(C)\C=C\C=C\C(=O)O[C@@H]1C[C@H](CC[C@@H]1O)C(O)=O
ACDLabs 10.04O=C(OC1CC(C(=O)O)CCC1O)\C=C\C=C\C(=C\C=C\C=C(/Cl)C(C)C(O)C(O)C(=O)CC(O)C(Cl)C(OC(=O)N)/C=C/CC)C
OpenEye OEToolkits 1.7.5CC/C=C/[C@H]([C@H]([C@@H](CC(=O)[C@H]([C@@H]([C@H](C)/C(=C/C=C/C=C(\C)/C=C/C=C/C(=O)O[C@@H]1C[C@H](CC[C@@H]1O)C(=O)O)/Cl)O)O)O)Cl)OC(=O)N
CACTVS 3.385CCC=C[CH](OC(N)=O)[CH](Cl)[CH](O)CC(=O)[CH](O)[CH](O)[CH](C)C(Cl)=CC=CC=C(C)C=CC=CC(=O)O[CH]1C[CH](CC[CH]1O)C(O)=O
OpenEye OEToolkits 1.7.5CCC=CC(C(C(CC(=O)C(C(C(C)C(=CC=CC=C(C)C=CC=CC(=O)OC1CC(CCC1O)C(=O)O)Cl)O)O)O)Cl)OC(=O)N
Name:ENACYLOXIN IIA
ZINC: ZINC000098208838

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).
  • zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417