LHT

hydrolysed ertapenem

Created:	2019-08-19
Last modified:	2020-04-01

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1 entries where LHT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	6
Bond Count	63
Aromatic Bond Count	6

2D diagram of LHT

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Chemical Component Summary
Name	hydrolysed ertapenem
Systematic Name (OpenEye OEToolkits)	(2~{S},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid
Formula	C₂₂ H₂₇ N₃ O₈ S
Molecular Weight	493.53
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](O)[CH]([CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CC1C(NC(=C1SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)C(C(C)O)C(=O)O
Canonical SMILES	CACTVS	3.385	C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)[C@@H]([C@@H](C)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C22H27N3O8S/c1-9-16(15(10(2)26)21(30)31)25-17(22(32)33)18(9)34-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)20(28)29/h3-6,9-10,13-16,23,25-26H,7-8H2,1-2H3,(H,24,27)(H,28,29)(H,30,31)(H,32,33)/t9-,10-,13+,14+,15-,16-/m1/s1
InChIKey	InChI	1.03	LMDXYCKWMWUYCV-ANEDZVCMSA-N

Related Resource References

Resource Name	Reference
PubChem	45105276

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.