N9X

Ertapenem

Created:	2022-08-16
Last modified:	2024-09-27

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1 entries where N9X is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	7
Bond Count	62
Aromatic Bond Count	6

2D diagram of N9X

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Chemical Component Summary
Name	Ertapenem
Synonyms	(3~{R},4~{R},5~{S})-3-[(3~{S},5~{R})-5-[(4-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]pyrrolidine-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(2~{S},3~{R},4~{R})-4-[(3~{S},5~{R})-5-[(4-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
Formula	C₂₂ H₂₇ N₃ O₇ S
Molecular Weight	477.531
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)Nc3ccc(cc3)C(O)=O)[CH]1C)C(O)=O
SMILES	OpenEye OEToolkits	3.1.0.0	CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)C(=O)Nc3ccc(cc3)C(=O)O
Canonical SMILES	CACTVS	3.385	C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@H](S[C@@H]2CN[C@H](C2)C(=O)Nc3ccc(cc3)C(O)=O)[C@@H]1C)C(O)=O
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[C@@H](NC2)C(=O)Nc3ccc(cc3)C(=O)O
InChI	InChI	1.06	InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-12(4-6-13)21(29)30/h3-6,9-11,14-17,19,23,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16-,17-,19-/m1/s1
InChIKey	InChI	1.06	AKERAHWFSYYFHP-OIROVCEBSA-N

Related Resource References

Resource Name	Reference
PubChem	166642329

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