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Summary Geometry Related PDB entries

P3Y

Summary

Name:	5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE
Formula:	C22 H20 N4 O2
Formal charge:	0
Formula weight:	372.42 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
OpenEye OEToolkits	1.5.0	5-[3-(2-methoxyphenyl)-1H-pyrrolo[3,2-e]pyridin-5-yl]-N,N-dimethyl-pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N(C)C)c4cc(c1cc2c(nc1)ncc2c3ccccc3OC)cnc4
SMILES_CANONICAL	CACTVS	3.341	COc1ccccc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
SMILES	CACTVS	3.341	COc1ccccc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN(C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4ccccc4OC
SMILES	OpenEye OEToolkits	1.5.0	CN(C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4ccccc4OC
InChI	InChI	1.03	InChI=1S/C22H20N4O2/c1-26(2)22(27)16-8-14(10-23-11-16)15-9-18-19(13-25-21(18)24-12-15)17-6-4-5-7-20(17)28-3/h4-13H,1-3H3,(H,24,25)
InChIKey	InChI	1.03	GYQRHHQPEMOLKH-UHFFFAOYSA-N

222415

數據於2024-07-10公開中

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