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Summary Geometry Related PDB entries

WP5

Summary

Name:	METHYL [(4S)-6-BROMO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)-YL]ACETATE
Formula:	C18 H17 Br N2 O2
Formal charge:	0
Formula weight:	373.244 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	methyl [(4S)-6-bromo-2-methyl-4-phenylquinazolin-3(4H)-yl]acetate
OpenEye OEToolkits	1.6.1	methyl 2-[(4S)-6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc2ccc1N=C(N(C(c1c2)c3ccccc3)CC(=O)OC)C
SMILES_CANONICAL	CACTVS	3.352	COC(=O)CN1[C@@H](c2ccccc2)c3cc(Br)ccc3N=C1C
SMILES	CACTVS	3.352	COC(=O)CN1[CH](c2ccccc2)c3cc(Br)ccc3N=C1C
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	CC1=Nc2ccc(cc2[C@@H](N1CC(=O)OC)c3ccccc3)Br
SMILES	OpenEye OEToolkits	1.6.1	CC1=Nc2ccc(cc2C(N1CC(=O)OC)c3ccccc3)Br
InChI	InChI	1.03	InChI=1S/C18H17BrN2O2/c1-12-20-16-9-8-14(19)10-15(16)18(13-6-4-3-5-7-13)21(12)11-17(22)23-2/h3-10,18H,11H2,1-2H3/t18-/m0/s1
InChIKey	InChI	1.03	ZWSKQYINLNUCMK-SFHVURJKSA-N

218853

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