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Summary Geometry Related PDB entries

GJ0

Summary

Name:	(2S)-2-azanyl-4-[[4-[2-bromanyl-4,5-bis(fluoranyl)phenoxy]phenyl]amino]-4-oxidanylidene-butanoic acid
Synonyms:	WAY-213613
Formula:	C16 H13 Br F2 N2 O4
Formal charge:	0
Formula weight:	415.186 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{S})-2-azanyl-4-[[4-[2-bromanyl-4,5-bis(fluoranyl)phenoxy]phenyl]amino]-4-oxidanylidene-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C16H13BrF2N2O4/c17-10-5-11(18)12(19)6-14(10)25-9-3-1-8(2-4-9)21-15(22)7-13(20)16(23)24/h1-6,13H,7,20H2,(H,21,22)(H,23,24)/t13-/m0/s1
InChIKey	InChI	1.03	BNYDDAAZMBUFRG-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(O)=O
SMILES	CACTVS	3.385	N[CH](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC(=O)C[C@@H](C(=O)O)N)Oc2cc(c(cc2Br)F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC(=O)CC(C(=O)O)N)Oc2cc(c(cc2Br)F)F

222415

PDB entries from 2024-07-10

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