840

Platensimycin A1

Created:	2009-07-10
Last modified:	2020-06-05

Find Related PDB Entry
1 entries where 840 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	7
Bond Count	63
Aromatic Bond Count	6

2D diagram of 840

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	Platensimycin A1
Synonyms	2,4-dihydroxy-3-({3-[(1aR,2R,3R,3aS,7S,7aS,7bR)-3-hydroxy-2,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-6H-2,7b-epoxy-1a,3a-methanocyclopropa[a]naphthalen-7(1H)-yl]propanoyl}amino)benzoic acid
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₄ H₂₅ N O₈
Molecular Weight	455.457
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(O)c1c(O)c(c(O)cc1)NC(=O)CCC5(C(=O)C=CC43CC26C(OC2(C3O)C)(C45)C6)C
SMILES	CACTVS	3.352	C[C]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[CH]3[C]4(C[C]56C[C]35O[C]6(C)[CH]4O)C=CC1=O
SMILES	OpenEye OEToolkits	1.7.0	CC1(C2C3(CC45C2(C4)OC5(C3O)C)C=CC1=O)CCC(=O)Nc6c(ccc(c6O)C(=O)O)O
Canonical SMILES	CACTVS	3.352	C[C@]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[C@@H]3[C@]4(C[C@@]56C[C@@]35O[C@@]6(C)[C@@H]4O)C=CC1=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	C[C@@]1([C@H]2[C@@]34C[C@]35CC2(C=CC1=O)[C@H]([C@@]5(O4)C)O)CCC(=O)Nc6c(ccc(c6O)C(=O)O)O
InChI	InChI	1.03	InChI=1S/C24H25NO8/c1-20(7-6-14(28)25-15-12(26)4-3-11(16(15)29)17(30)31)13(27)5-8-22-9-23-10-24(23,18(20)22)33-21(23,2)19(22)32/h3-5,8,18-19,26,29,32H,6-7,9-10H2,1-2H3,(H,25,28)(H,30,31)/t18-,19+,20-,21+,22-,23+,24-/m1/s1
InChIKey	InChI	1.03	TUHIUIGYYSZKCN-ACYPNERUSA-N

Related Resource References

Resource Name	Reference
PubChem	49866571
ChEMBL	CHEMBL1230599

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.