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Summary Geometry Related PDB entries

I2D

Summary

Name:	N-[(3-chlorophenyl)methyl]-N-[4-(1H-pyrazol-4-yl)phenyl]-2-(pyridin-3-yl)acetamide
Formula:	C23 H19 Cl N4 O
Formal charge:	0
Formula weight:	402.876 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(3-chlorophenyl)methyl]-N-[4-(1H-pyrazol-4-yl)phenyl]-2-(pyridin-3-yl)acetamide
OpenEye OEToolkits	2.0.7	~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-2-pyridin-3-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)CN(c1ccc(cc1)c1c[NH]nc1)C(=O)Cc1cccnc1
InChI	InChI	1.03	InChI=1S/C23H19ClN4O/c24-21-5-1-3-18(11-21)16-28(23(29)12-17-4-2-10-25-13-17)22-8-6-19(7-9-22)20-14-26-27-15-20/h1-11,13-15H,12,16H2,(H,26,27)
InChIKey	InChI	1.03	LLFIKGDQQRLTFJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4c[nH]nc4)c1
SMILES	CACTVS	3.385	Clc1cccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4c[nH]nc4)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)CN(c2ccc(cc2)c3c[nH]nc3)C(=O)Cc4cccnc4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)CN(c2ccc(cc2)c3c[nH]nc3)C(=O)Cc4cccnc4

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