4DH

3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-D-alanine

Created:	2009-10-23
Last modified:	2020-06-05

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1 entries where 4DH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	1
Bond Count	51
Aromatic Bond Count	22

2D diagram of 4DH

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Chemical Component Summary
Name	3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-D-alanine
Synonyms	(R)-3-(1H-Benzoimidazol-2-yl)-2-[(2-methyl-5-phenyl-2H-pyrazole-3-carbonyl)-amino]-propionic acid
Systematic Name (OpenEye OEToolkits)	(2R)-3-(1H-benzimidazol-2-yl)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]propanoic acid
Formula	C₂₁ H₁₉ N₅ O₃
Molecular Weight	389.407
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(O)C(NC(=O)c1cc(nn1C)c2ccccc2)Cc4nc3ccccc3n4
SMILES	CACTVS	3.352	Cn1nc(cc1C(=O)N[CH](Cc2[nH]c3ccccc3n2)C(O)=O)c4ccccc4
SMILES	OpenEye OEToolkits	1.7.0	Cn1c(cc(n1)c2ccccc2)C(=O)NC(Cc3[nH]c4ccccc4n3)C(=O)O
Canonical SMILES	CACTVS	3.352	Cn1nc(cc1C(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(O)=O)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cn1c(cc(n1)c2ccccc2)C(=O)N[C@H](Cc3[nH]c4ccccc4n3)C(=O)O
InChI	InChI	1.03	InChI=1S/C21H19N5O3/c1-26-18(11-16(25-26)13-7-3-2-4-8-13)20(27)24-17(21(28)29)12-19-22-14-9-5-6-10-15(14)23-19/h2-11,17H,12H2,1H3,(H,22,23)(H,24,27)(H,28,29)/t17-/m1/s1
InChIKey	InChI	1.03	ZNVHZOFBOKBNIL-QGZVFWFLSA-N

Related Resource References

Resource Name	Reference
PubChem	44517645

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