1QR

N-[4-(piperidin-1-ylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

Created:	2013-04-29
Last modified:	2013-05-08

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1 entries where 1QR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	16

2D diagram of 1QR

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Chemical Component Summary
Name	N-[4-(piperidin-1-ylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
Formula	C₂₀ H₂₂ N₄ O₃ S
Molecular Weight	398.479
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1ccc(cc1)CNC(=O)c3cc2cnccc2n3)N4CCCCC4
SMILES	CACTVS	3.370	O=C(NCc1ccc(cc1)[S](=O)(=O)N2CCCCC2)c3[nH]c4ccncc4c3
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CNC(=O)c2cc3cnccc3[nH]2)S(=O)(=O)N4CCCCC4
Canonical SMILES	CACTVS	3.370	O=C(NCc1ccc(cc1)[S](=O)(=O)N2CCCCC2)c3[nH]c4ccncc4c3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CNC(=O)c2cc3cnccc3[nH]2)S(=O)(=O)N4CCCCC4
InChI	InChI	1.03	InChI=1S/C20H22N4O3S/c25-20(19-12-16-14-21-9-8-18(16)23-19)22-13-15-4-6-17(7-5-15)28(26,27)24-10-2-1-3-11-24/h4-9,12,14,23H,1-3,10-11,13H2,(H,22,25)
InChIKey	InChI	1.03	AOQJDTPGTHTUAQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2420670
PubChem	66610019
ChEMBL	CHEMBL2420670

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.