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Summary Geometry Related PDB entries

FQR

Summary

Name:	[(E)-4-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)but-2-enyl] (2S,3R)-2-azanyl-3-oxidanyl-butanoate
Formula:	C16 H17 Br Cl N3 O4
Formal charge:	0
Formula weight:	430.681 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[(~{E})-4-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)but-2-enyl] (2~{S},3~{R})-2-azanyl-3-oxidanyl-butanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C16H17BrClN3O4/c1-9(22)14(19)16(24)25-5-3-2-4-21-8-20-13-7-11(17)12(18)6-10(13)15(21)23/h2-3,6-9,14,22H,4-5,19H2,1H3/b3-2+/t9-,14+/m1/s1
InChIKey	InChI	1.03	MQNOSNHJDCSEMB-XKKUMHBKSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](O)[C@H](N)C(=O)OC/C=C/CN1C=Nc2cc(Br)c(Cl)cc2C1=O
SMILES	CACTVS	3.385	C[CH](O)[CH](N)C(=O)OCC=CCN1C=Nc2cc(Br)c(Cl)cc2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]([C@@H](C(=O)OC/C=C/CN1C=Nc2cc(c(cc2C1=O)Cl)Br)N)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C(C(=O)OCC=CCN1C=Nc2cc(c(cc2C1=O)Cl)Br)N)O

222415

PDB entries from 2024-07-10

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