O77

N-[(3S)-3-amino-3-carboxypropyl]-L-histidine

Created:	2019-06-17
Last modified:	2019-10-30

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2 entries where O77 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	2
Bond Count	34
Aromatic Bond Count	5

2D diagram of O77

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Chemical Component Summary
Name	N-[(3S)-3-amino-3-carboxypropyl]-L-histidine
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-azanyl-4-[[(2~{S})-3-(1~{H}-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
Formula	C₁₀ H₁₆ N₄ O₄
Molecular Weight	256.258
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(O)(C(NCCC(C(=O)O)N)Cc1cncn1)=O
SMILES	CACTVS	3.385	N[CH](CCN[CH](Cc1[nH]cnc1)C(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1c([nH]cn1)CC(C(=O)O)NCCC(C(=O)O)N
Canonical SMILES	CACTVS	3.385	N[C@@H](CCN[C@@H](Cc1[nH]cnc1)C(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c([nH]cn1)C[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	PQUPEWJRDBYFHU-YUMQZZPRSA-N

Related Resource References

Resource Name	Reference
PubChem	134820210, 134820211
ChEBI	CHEBI:143196

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