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Summary Geometry Related PDB entries

WP6

Summary

Name:	(4S)-3-BENZYL-6-CHLORO-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE
Formula:	C22 H19 Cl N2
Formal charge:	0
Formula weight:	346.853 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(4S)-3-benzyl-6-chloro-2-methyl-4-phenyl-3,4-dihydroquinazoline
OpenEye OEToolkits	1.6.1	(4S)-6-chloro-2-methyl-4-phenyl-3-(phenylmethyl)-4H-quinazoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2ccc1N=C(N(C(c1c2)c3ccccc3)Cc4ccccc4)C
SMILES_CANONICAL	CACTVS	3.352	CC1=Nc2ccc(Cl)cc2[C@@H](N1Cc3ccccc3)c4ccccc4
SMILES	CACTVS	3.352	CC1=Nc2ccc(Cl)cc2[CH](N1Cc3ccccc3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	CC1=Nc2ccc(cc2[C@@H](N1Cc3ccccc3)c4ccccc4)Cl
SMILES	OpenEye OEToolkits	1.6.1	CC1=Nc2ccc(cc2C(N1Cc3ccccc3)c4ccccc4)Cl
InChI	InChI	1.03	InChI=1S/C22H19ClN2/c1-16-24-21-13-12-19(23)14-20(21)22(18-10-6-3-7-11-18)25(16)15-17-8-4-2-5-9-17/h2-14,22H,15H2,1H3/t22-/m0/s1
InChIKey	InChI	1.03	HYYQDTGAVFYWEW-QFIPXVFZSA-N

222415

PDB entries from 2024-07-10

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