0QY

N-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]-L-prolinamide

Created:	2012-04-18
Last modified:	2012-04-18

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1 entries where 0QY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	1
Bond Count	52
Aromatic Bond Count	20

2D diagram of 0QY

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Chemical Component Summary
Name	N-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]-L-prolinamide
Systematic Name (OpenEye OEToolkits)	(2S)-N-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]pyrrolidine-2-carboxamide
Formula	C₂₁ H₂₁ N₅ O
Molecular Weight	359.424
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc2ccc1nc(nc1c2)Cc4c3ccccc3nc4)C5NCCC5
SMILES	CACTVS	3.370	O=C(Nc1ccc2[nH]c(Cc3c[nH]c4ccccc34)nc2c1)[CH]5CCCN5
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c(c[nH]2)Cc3[nH]c4ccc(cc4n3)NC(=O)C5CCCN5
Canonical SMILES	CACTVS	3.370	O=C(Nc1ccc2[nH]c(Cc3c[nH]c4ccccc34)nc2c1)[C@@H]5CCCN5
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c(c[nH]2)Cc3[nH]c4ccc(cc4n3)NC(=O)[C@@H]5CCCN5
InChI	InChI	1.03	InChI=1S/C21H21N5O/c27-21(18-6-3-9-22-18)24-14-7-8-17-19(11-14)26-20(25-17)10-13-12-23-16-5-2-1-4-15(13)16/h1-2,4-5,7-8,11-12,18,22-23H,3,6,9-10H2,(H,24,27)(H,25,26)/t18-/m0/s1
InChIKey	InChI	1.03	FSUGJBWDOIVSMH-SFHVURJKSA-N

Related Resource References

Resource Name	Reference
PubChem	56965956
ChEMBL	CHEMBL2086796

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