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Summary Geometry Related PDB entries

D0D

Summary

Name:	N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide
Formula:	C22 H20 Cl N5 O2 S
Formal charge:	0
Formula weight:	453.945 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[2-chloranyl-5-[4-[[(1~{R})-1-phenylethyl]amino]quinazolin-6-yl]pyridin-3-yl]methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ncc(cc1NS(C)(=O)=O)c1cc2c(NC(C)c3ccccc3)ncnc2cc1
InChI	InChI	1.06	InChI=1S/C22H20ClN5O2S/c1-14(15-6-4-3-5-7-15)27-22-18-10-16(8-9-19(18)25-13-26-22)17-11-20(21(23)24-12-17)28-31(2,29)30/h3-14,28H,1-2H3,(H,25,26,27)/t14-/m1/s1
InChIKey	InChI	1.06	LPJIZDSOUGHTNB-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Nc1ncnc2ccc(cc12)c3cnc(Cl)c(N[S](C)(=O)=O)c3)c4ccccc4
SMILES	CACTVS	3.385	C[CH](Nc1ncnc2ccc(cc12)c3cnc(Cl)c(N[S](C)(=O)=O)c3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1ccccc1)Nc2c3cc(ccc3ncn2)c4cc(c(nc4)Cl)NS(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccccc1)Nc2c3cc(ccc3ncn2)c4cc(c(nc4)Cl)NS(=O)(=O)C

223532

數據於2024-08-07公開中

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