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Summary Geometry Related PDB entries

FBL

Summary

Name:	(2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
Formula:	C21 H23 Cl2 N5 O2
Formal charge:	0
Formula weight:	448.346 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-1-[4-({4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol
OpenEye OEToolkits	1.5.0	(2S)-1-[4-[[4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl]amino]phenoxy]-3-dimethylamino-propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cc(c(Cl)cc1)Nc2nc(ncc2)Nc3ccc(OCC(O)CN(C)C)cc3
SMILES_CANONICAL	CACTVS	3.341	CN(C)C[C@H](O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
SMILES	CACTVS	3.341	CN(C)C[CH](O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN(C)C[C@@H](COc1ccc(cc1)Nc2nccc(n2)Nc3cc(ccc3Cl)Cl)O
SMILES	OpenEye OEToolkits	1.5.0	CN(C)CC(COc1ccc(cc1)Nc2nccc(n2)Nc3cc(ccc3Cl)Cl)O
InChI	InChI	1.03	InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m0/s1
InChIKey	InChI	1.03	GNLAGGCSJGJECE-INIZCTEOSA-N

218500

PDB entries from 2024-04-17

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