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Summary Geometry Related PDB entries

3DW

Summary

Name:	3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid
Formula:	C22 H21 N5 O2
Formal charge:	0
Formula weight:	387.434 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c5ncc2c(c1cc(cnc1n2)c3ccc(cc3)N4CCN(C)CC4)c5
InChI	InChI	1.03	InChI=1S/C22H21N5O2/c1-26-6-8-27(9-7-26)16-4-2-14(3-5-16)15-10-18-17-11-19(22(28)29)23-13-20(17)25-21(18)24-12-15/h2-5,10-13H,6-9H2,1H3,(H,24,25)(H,28,29)
InChIKey	InChI	1.03	AVGXCPYDUVBUKP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]c5cnc(cc5c4c3)C(O)=O
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]c5cnc(cc5c4c3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ncc5[nH]c4nc3)C(=O)O
SMILES	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ncc5[nH]c4nc3)C(=O)O

224931

数据于2024-09-11公开中

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