KE1

meropenem, bound form

Created:	2018-11-27
Last modified:	2024-09-27

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3 entries where KE1 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	6
Bond Count	54
Aromatic Bond Count	0

2D diagram of KE1

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Chemical Component Summary
Name	meropenem, bound form
Synonyms	(4R,5S)-3-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(2~{S},3~{R})-4-[(3~{R},5~{R})-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid
Formula	C₁₇ H₂₇ N₃ O₅ S
Molecular Weight	385.478
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(C)C(=C(NC1C(C=O)C(C)O)C(O)=O)SC2CNC(C2)C(N(C)C)=O
SMILES	CACTVS	3.385	C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O
SMILES	OpenEye OEToolkits	2.0.6	CC1C(NC(=C1SC2CC(NC2)C(=O)N(C)C)C(=O)O)C(C=O)C(C)O
Canonical SMILES	CACTVS	3.385	C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@H]2CN[C@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@@H]1[C@@H](NC(=C1S[C@@H]2C[C@@H](NC2)C(=O)N(C)C)C(=O)O)[C@H](C=O)[C@@H](C)O
InChI	InChI	1.03	InChI=1S/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,18-19,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10-,11-,12-,13-/m1/s1
InChIKey	InChI	1.03	DYQHXZPAIVAJRU-PCEBWVJKSA-N

Related Resource References

Resource Name	Reference
PubChem	137349640

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