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O77

Summary
Name:N-[(3S)-3-amino-3-carboxypropyl]-L-histidine
Formula:C10 H16 N4 O4
Formal charge:0
Formula weight:256.258 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(3S)-3-amino-3-carboxypropyl]-L-histidine
OpenEye OEToolkits2.0.7(2~{S})-2-azanyl-4-[[(2~{S})-3-(1~{H}-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(O)(C(NCCC(C(=O)O)N)Cc1cncn1)=O
InChIInChI1.03InChI=1S/C10H16N4O4/c11-7(9(15)16)1-2-13-8(10(17)18)3-6-4-12-5-14-6/h4-5,7-8,13H,1-3,11H2,(H,12,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1
InChIKeyInChI1.03PQUPEWJRDBYFHU-YUMQZZPRSA-N
SMILES_CANONICALCACTVS3.385N[C@@H](CCN[C@@H](Cc1[nH]cnc1)C(O)=O)C(O)=O
SMILESCACTVS3.385N[CH](CCN[CH](Cc1[nH]cnc1)C(O)=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7c1c([nH]cn1)C[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N
SMILESOpenEye OEToolkits2.0.7c1c([nH]cn1)CC(C(=O)O)NCCC(C(=O)O)N

217705

PDB entries from 2024-03-27

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