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Summary Geometry Related PDB entries

64L

Summary

Name:	KB2115
Synonyms:	3-({3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}amino)-3-oxopropanoic acid
Formula:	C18 H17 Br2 N O5
Formal charge:	0
Formula weight:	487.139 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-({3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}amino)-3-oxopropanoic acid
OpenEye OEToolkits	2.0.4	3-[[3,5-bis(bromanyl)-4-(4-oxidanyl-3-propan-2-yl-phenoxy)phenyl]amino]-3-oxidanylidene-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(O)CC(=O)Nc1cc(Br)c(c(c1)Br)Oc2ccc(c(c2)C(C)C)O
InChI	InChI	1.03	InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)
InChIKey	InChI	1.03	VPCSYAVXDAUHLT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(O)=O)cc2Br)ccc1O
SMILES	CACTVS	3.385	CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(O)=O)cc2Br)ccc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CC(C)c1cc(ccc1O)Oc2c(cc(cc2Br)NC(=O)CC(=O)O)Br
SMILES	OpenEye OEToolkits	2.0.4	CC(C)c1cc(ccc1O)Oc2c(cc(cc2Br)NC(=O)CC(=O)O)Br

222415

数据于2024-07-10公开中

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