4J6

(4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid

Created:	2015-11-18
Last modified:	2024-09-27

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1 entries where 4J6 is found as a standalone ligand8 entries where 4J6 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 4J6

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Chemical Component Summary
Name	(4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid
Synonyms	Doripenem(open form, pyrroline tautomer form 1, SP2 connection to Thio)
Systematic Name (OpenEye OEToolkits)	(2S,3R)-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid
Formula	C₁₅ H₂₆ N₄ O₆ S₂
Molecular Weight	422.52
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(O)C(C=O)C2NC(C(O)=O)=C(SC1CNC(CNS(N)(=O)=O)C1)C2C
SMILES	CACTVS	3.385	C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](CN[S](N)(=O)=O)C2)[CH]1C)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC1C(NC(=C1SC2CC(NC2)CNS(=O)(=O)N)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](CN[S](N)(=O)=O)C2)[C@@H]1C)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)CNS(=O)(=O)N)C(=O)O)[C@H](C=O)[C@@H](C)O
InChI	InChI	1.03	InChI=1S/C15H26N4O6S2/c1-7-12(11(6-20)8(2)21)19-13(15(22)23)14(7)26-10-3-9(17-5-10)4-18-27(16,24)25/h6-12,17-19,21H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1
InChIKey	InChI	1.03	QJKQOMNNBOTMCR-PQTSNVLCSA-N

Related Resource References

Resource Name	Reference
PubChem	137348248

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.