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Summary Geometry Related PDB entries

QP4

Summary

Name:	4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine
Formula:	C26 H23 F N4 O
Formal charge:	0
Formula weight:	426.485 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine
OpenEye OEToolkits	2.0.7	4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1~{H}-imidazol-5-yl]-2-phenyl-3~{H}-pyrrolo[2,3-b]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5(CCCOC)nc(c3c2CC(c1ccccc1)=Nc2ncc3)c(c4ccc(cc4)F)n5
InChI	InChI	1.03	InChI=1S/C26H23FN4O/c1-32-15-5-8-23-30-24(18-9-11-19(27)12-10-18)25(31-23)20-13-14-28-26-21(20)16-22(29-26)17-6-3-2-4-7-17/h2-4,6-7,9-14H,5,8,15-16H2,1H3,(H,30,31)
InChIKey	InChI	1.03	BKRUSMUGNCVGIH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCCc1[nH]c(c2ccnc3N=C(Cc23)c4ccccc4)c(n1)c5ccc(F)cc5
SMILES	CACTVS	3.385	COCCCc1[nH]c(c2ccnc3N=C(Cc23)c4ccccc4)c(n1)c5ccc(F)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COCCCc1[nH]c(c(n1)c2ccc(cc2)F)c3ccnc4c3CC(=N4)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	COCCCc1[nH]c(c(n1)c2ccc(cc2)F)c3ccnc4c3CC(=N4)c5ccccc5

224931

数据于2024-09-11公开中

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