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BioLiP

PDB CCD ID: FB
Number of entries in BioLiP: 10
Chemical formula: C13 H18 N2 O8
InChI: InChI=1S/C13H18N2O8/c1-11(21,6-17)8(18)13-10(20)14-12(22,9(19)15-13)7(2-4-16)3-5-23-13/h2,4,8,17-18,21-22H,3,5-6H2,1H3,(H,14,20)(H,15,19)/b7-2-/t8-,11-,12+,13-/m0/s1
InChIKey: OWCIDQJNPLMOMK-QQMRGYPNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CO)(C(C12C(=O)NC(C(=CC=O)CCO1)(C(=O)N2)O)O)O
CACTVS 3.341C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)\C(CCO2)=C/C=O
ACDLabs 10.04O=C2NC1(OCCC(=C\C=O)\C2(O)NC1=O)C(O)C(O)(C)CO
OpenEye OEToolkits 1.5.0C[C@](CO)([C@@H]([C@@]12C(=O)N[C@@](C(=CC=O)CCO1)(C(=O)N2)O)O)O
CACTVS 3.341C[C](O)(CO)[CH](O)[C]12NC(=O)[C](O)(NC1=O)C(CCO2)=CC=O
Name:5A-FORMYLBICYCLOMYCIN
ZINC: ZINC000033821291
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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