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QV1

Summary
Name:(3S,4S)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid
Formula:C14 H14 N2 O5
Formal charge:0
Formula weight:290.271 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3S,4S)-4-methyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid
OpenEye OEToolkits2.0.7(3~{S},4~{S})-4-methyl-1-[(2-oxidanylidene-3~{H}-1,3-benzoxazol-7-yl)carbonyl]pyrrolidine-3-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C1CN(CC1C)C(=O)c1cccc2NC(=O)Oc12
InChIInChI1.03InChI=1S/C14H14N2O5/c1-7-5-16(6-9(7)13(18)19)12(17)8-3-2-4-10-11(8)21-14(20)15-10/h2-4,7,9H,5-6H2,1H3,(H,15,20)(H,18,19)/t7-,9-/m1/s1
InChIKeyInChI1.03TZMSGRKICMJVLM-VXNVDRBHSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1CN(C[C@H]1C(O)=O)C(=O)c2cccc3NC(=O)Oc23
SMILESCACTVS3.385C[CH]1CN(C[CH]1C(O)=O)C(=O)c2cccc3NC(=O)Oc23
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c2cccc3c2OC(=O)N3
SMILESOpenEye OEToolkits2.0.7CC1CN(CC1C(=O)O)C(=O)c2cccc3c2OC(=O)N3

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PDB entries from 2024-07-10

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