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Summary Geometry Related PDB entries

A1AAY

Summary

Name:	{3-[([1,1'-biphenyl]-2-yl)ethynyl]-1H-indazol-5-yl}[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
Formula:	C28 H26 N4 O
Formal charge:	0
Formula weight:	434.532 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{3-[([1,1'-biphenyl]-2-yl)ethynyl]-1H-indazol-5-yl}[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
OpenEye OEToolkits	2.0.7	[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]-[3-[2-(2-phenylphenyl)ethynyl]-1~{H}-indazol-5-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)C1CCN(C1)C(=O)c1cc2c(cc1)[NH]nc2C#Cc1ccccc1c1ccccc1
InChI	InChI	1.06	InChI=1S/C28H26N4O/c1-31(2)23-16-17-32(19-23)28(33)22-13-15-27-25(18-22)26(29-30-27)14-12-21-10-6-7-11-24(21)20-8-4-3-5-9-20/h3-11,13,15,18,23H,16-17,19H2,1-2H3,(H,29,30)/t23-/m1/s1
InChIKey	InChI	1.06	ZRBBUAGMFWALNG-HSZRJFAPSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)[C@@H]1CCN(C1)C(=O)c2ccc3[nH]nc(C#Cc4ccccc4c5ccccc5)c3c2
SMILES	CACTVS	3.385	CN(C)[CH]1CCN(C1)C(=O)c2ccc3[nH]nc(C#Cc4ccccc4c5ccccc5)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)[C@@H]1CCN(C1)C(=O)c2ccc3c(c2)c(n[nH]3)C#Cc4ccccc4c5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	CN(C)C1CCN(C1)C(=O)c2ccc3c(c2)c(n[nH]3)C#Cc4ccccc4c5ccccc5

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