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Summary Geometry Related PDB entries

WPF

Summary

Name:	3-[(4S)-6-CHLORO-2-METHYL-4-(4-METHYLPHENYL)QUINAZOLIN-3(4H)-YL]-N,N-DIMETHYLPROPAN-1-AMINE
Formula:	C21 H26 Cl N3
Formal charge:	0
Formula weight:	355.904 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-[(4S)-6-chloro-2-methyl-4-(4-methylphenyl)quinazolin-3(4H)-yl]-N,N-dimethylpropan-1-amine
OpenEye OEToolkits	1.6.1	3-[(4S)-6-chloro-2-methyl-4-(4-methylphenyl)-4H-quinazolin-3-yl]-N,N-dimethyl-propan-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2ccc1N=C(N(C(c1c2)c3ccc(cc3)C)CCCN(C)C)C
SMILES_CANONICAL	CACTVS	3.352	CN(C)CCCN1[C@@H](c2ccc(C)cc2)c3cc(Cl)ccc3N=C1C
SMILES	CACTVS	3.352	CN(C)CCCN1[CH](c2ccc(C)cc2)c3cc(Cl)ccc3N=C1C
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	Cc1ccc(cc1)[C@H]2c3cc(ccc3N=C(N2CCCN(C)C)C)Cl
SMILES	OpenEye OEToolkits	1.6.1	Cc1ccc(cc1)C2c3cc(ccc3N=C(N2CCCN(C)C)C)Cl
InChI	InChI	1.03	InChI=1S/C21H26ClN3/c1-15-6-8-17(9-7-15)21-19-14-18(22)10-11-20(19)23-16(2)25(21)13-5-12-24(3)4/h6-11,14,21H,5,12-13H2,1-4H3/t21-/m0/s1
InChIKey	InChI	1.03	RZVYHDCYMAMDJY-NRFANRHFSA-N

223166

PDB entries from 2024-07-31

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