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Summary Geometry Related PDB entries

4DH

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
Formula:	C21 H19 N5 O3
Formal charge:	0
Formula weight:	389.407 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-D-alanine
OpenEye OEToolkits	1.6.1	(2R)-3-(1H-benzimidazol-2-yl)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(O)C(NC(=O)c1cc(nn1C)c2ccccc2)Cc4nc3ccccc3n4
SMILES_CANONICAL	CACTVS	3.352	Cn1nc(cc1C(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(O)=O)c4ccccc4
SMILES	CACTVS	3.352	Cn1nc(cc1C(=O)N[CH](Cc2[nH]c3ccccc3n2)C(O)=O)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cn1c(cc(n1)c2ccccc2)C(=O)N[C@H](Cc3[nH]c4ccccc4n3)C(=O)O
SMILES	OpenEye OEToolkits	1.7.0	Cn1c(cc(n1)c2ccccc2)C(=O)NC(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

223790

PDB entries from 2024-08-14

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