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Summary Geometry Related PDB entries

4FI

Summary

Name:	(2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid
Formula:	C24 H21 N3 O3
Formal charge:	0
Formula weight:	399.442 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	(2R)-2-{[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid (non-preferred name)
OpenEye OEToolkits	1.6.1	(2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(O)C(NC(=O)c1cc(nn1C)c2ccccc2)Cc4cc3ccccc3cc4
SMILES_CANONICAL	CACTVS	3.352	Cn1nc(cc1C(=O)N[C@H](Cc2ccc3ccccc3c2)C(O)=O)c4ccccc4
SMILES	CACTVS	3.352	Cn1nc(cc1C(=O)N[CH](Cc2ccc3ccccc3c2)C(O)=O)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cn1c(cc(n1)c2ccccc2)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)O
SMILES	OpenEye OEToolkits	1.7.0	Cn1c(cc(n1)c2ccccc2)C(=O)NC(Cc3ccc4ccccc4c3)C(=O)O
InChI	InChI	1.03	InChI=1S/C24H21N3O3/c1-27-22(15-20(26-27)18-8-3-2-4-9-18)23(28)25-21(24(29)30)14-16-11-12-17-7-5-6-10-19(17)13-16/h2-13,15,21H,14H2,1H3,(H,25,28)(H,29,30)/t21-/m1/s1
InChIKey	InChI	1.03	VKQVQSJCBBIJFN-OAQYLSRUSA-N

222415

PDB entries from 2024-07-10

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