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Summary Geometry Related PDB entries

LBA

Summary

Name:	2-(4-{3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy}phenyl)-1H-benzimidazole-5-carboxylic acid
Formula:	C31 H24 N4 O7
Formal charge:	0
Formula weight:	564.545 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-{3-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]-2-hydroxypropoxy}phenyl)-1H-benzimidazole-5-carboxylic acid
OpenEye OEToolkits	2.0.7	2-[4-[(2~{S})-3-[4-(6-carboxy-1~{H}-benzimidazol-2-yl)phenoxy]-2-oxidanyl-propoxy]phenyl]-1~{H}-benzimidazole-5-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(OCC(COc1ccc(cc1)c2nc3c(n2)cc(cc3)C(O)=O)O)ccc(cc4)c5nc6c(n5)ccc(c6)C(O)=O
InChI	InChI	1.03	InChI=1S/C31H24N4O7/c36-21(15-41-22-7-1-17(2-8-22)28-32-24-11-5-19(30(37)38)13-26(24)34-28)16-42-23-9-3-18(4-10-23)29-33-25-12-6-20(31(39)40)14-27(25)35-29/h1-14,21,36H,15-16H2,(H,32,34)(H,33,35)(H,37,38)(H,39,40)
InChIKey	InChI	1.03	GBODXIMEGJFLQT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H](COc1ccc(cc1)c2[nH]c3ccc(cc3n2)C(O)=O)COc4ccc(cc4)c5[nH]c6cc(ccc6n5)C(O)=O
SMILES	CACTVS	3.385	O[CH](COc1ccc(cc1)c2[nH]c3ccc(cc3n2)C(O)=O)COc4ccc(cc4)c5[nH]c6cc(ccc6n5)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2[nH]c3ccc(cc3n2)C(=O)O)OC[C@H](COc4ccc(cc4)c5[nH]c6cc(ccc6n5)C(=O)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2[nH]c3ccc(cc3n2)C(=O)O)OCC(COc4ccc(cc4)c5[nH]c6cc(ccc6n5)C(=O)O)O

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