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Summary Geometry Related PDB entries

77Q

Summary

Name:	5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)benzamide
Formula:	C25 H24 F N3 O3
Formal charge:	0
Formula weight:	433.475 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4'-fluoro-4,5-dihydroxy-N-[5-(1H-pyrrolo[3,2-c]pyridin-1-yl)pentyl][1,1'-biphenyl]-3-carboxamide
OpenEye OEToolkits	1.7.6	5-(4-fluorophenyl)-2,3-bis(oxidanyl)-N-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(c2cc(c1ccc(F)cc1)cc(c2O)O)(=O)NCCCCCn4ccc3c4ccnc3
InChI	InChI	1.03	InChI=1S/C25H24FN3O3/c26-20-6-4-17(5-7-20)19-14-21(24(31)23(30)15-19)25(32)28-10-2-1-3-12-29-13-9-18-16-27-11-8-22(18)29/h4-9,11,13-16,30-31H,1-3,10,12H2,(H,28,32)
InChIKey	InChI	1.03	IPHKDWUCDYFNGH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(cc(c1O)C(=O)NCCCCCn2ccc3cnccc23)c4ccc(F)cc4
SMILES	CACTVS	3.385	Oc1cc(cc(c1O)C(=O)NCCCCCn2ccc3cnccc23)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3ccc4c3ccnc4)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3ccc4c3ccnc4)F

248636

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