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Summary Geometry Related PDB entries

A1H19

Summary

Name:	4-[2-[5-(diethylaminomethyl)-2-methoxy-phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yl-benzoic acid
Formula:	C29 H33 N3 O3
Formal charge:	0
Formula weight:	471.591 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[2-[5-(diethylaminomethyl)-2-methoxy-phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H33N3O3/c1-6-32(7-2)17-19-8-11-27(35-5)25(14-19)26-16-24-21(12-13-30-28(24)31-26)20-9-10-22(29(33)34)23(15-20)18(3)4/h8-16,18H,6-7,17H2,1-5H3,(H,30,31)(H,33,34)
InChIKey	InChI	1.06	XKLPRHHLSQBUIC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)Cc1ccc(OC)c(c1)c2[nH]c3nccc(c4ccc(C(O)=O)c(c4)C(C)C)c3c2
SMILES	CACTVS	3.385	CCN(CC)Cc1ccc(OC)c(c1)c2[nH]c3nccc(c4ccc(C(O)=O)c(c4)C(C)C)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN(CC)Cc1ccc(c(c1)c2cc3c(ccnc3[nH]2)c4ccc(c(c4)C(C)C)C(=O)O)OC
SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)Cc1ccc(c(c1)c2cc3c(ccnc3[nH]2)c4ccc(c(c4)C(C)C)C(=O)O)OC

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