E-1010 free base

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Ligands
E-1010 free base

GtoPdb Ligand ID: 11050

Synonyms: E1010 | ER-35786

Comment: E-1010 is a parenteral carbapenem antibacterial [1]. LIke other carbapenems, it is resistant to hydrolysis by almost all clinically relevant β-lactamases.

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	8
Hydrogen bond donors	5
Rotatable bonds	6
Topological polar surface area	147.43
Molecular weight	411.18
XLogP	-0.41
No. Lipinski's rules broken	0

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	C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)[C@@H]([C@H]1CNCC1)O)O
Isomeric SMILES	C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)[C@@H]([C@H]1CNCC1)O)O
InChI	InChI=1S/C19H29N3O5S/c1-8-14-13(9(2)23)18(25)22(14)15(19(26)27)17(8)28-11-5-12(21-7-11)16(24)10-3-4-20-6-10/h8-14,16,20-21,23-24H,3-7H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+,13-,14-,16-/m1/s1
InChI Key	QYOLGBCSUXWEKY-ANTKKXPTSA-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/)