SQ641

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Ligands
SQ641

GtoPdb Ligand ID: 13503

Comment: SQ641 is an antibacterial compound derived from capuramycin [1].

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	18
Hydrogen bond donors	6
Rotatable bonds	19
Topological polar surface area	254.38
Molecular weight	737.8
XLogP	1.96
No. Lipinski's rules broken	4

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey

Canonical SMILES	CCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@@H]([C@H](C(=O)N)O[C@@H]2[C@H]([C@H](C=C(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)O2)O)O)O[C@H]1N4C=CC(=O)NC4=O)OC
Isomeric SMILES	CCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)[C@H](C(=O)N)O[C@@H]3[C@H]([C@H](C=C(O3)C(=O)N[C@H]4CCC[C@H](NC4=O)C)O)O)OC
InChI	InChI=1S/C34H51N5O13/c1-4-5-6-7-8-9-10-14-23(42)50-28-25(48-3)26(51-32(28)39-16-15-22(41)38-34(39)47)27(29(35)44)52-33-24(43)20(40)17-21(49-33)31(46)37-19-13-11-12-18(2)36-30(19)45/h15-20,24-28,32-33,40,43H,4-14H2,1-3H3,(H2,35,44)(H,36,45)(H,37,46)(H,38,41,47)/t18-,19+,20+,24+,25-,26+,27-,28-,32-,33-/m1/s1
InChI Key	MTVCVDHANKHRCR-MNJNIPBHSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)