8YI

(2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid

Created:	2021-10-01
Last modified:	2021-12-01

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1 entries where 8YI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	1
Bond Count	27
Aromatic Bond Count	10

2D diagram of 8YI

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Chemical Component Summary
Name	(2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{S})-3-(1~{H}-imidazol-5-yl)-2-pyrrol-1-yl-propanoic acid
Formula	C₁₀ H₁₁ N₃ O₂
Molecular Weight	205.213
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(Cc1[NH]cnc1)n1cccc1
SMILES	CACTVS	3.385	OC(=O)[CH](Cc1[nH]cnc1)n2cccc2
SMILES	OpenEye OEToolkits	2.0.7	c1ccn(c1)C(Cc2cnc[nH]2)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)[C@H](Cc1[nH]cnc1)n2cccc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccn(c1)[C@@H](Cc2cnc[nH]2)C(=O)O
InChI	InChI	1.03	InChI=1S/C10H11N3O2/c14-10(15)9(13-3-1-2-4-13)5-8-6-11-7-12-8/h1-4,6-7,9H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1
InChIKey	InChI	1.03	XTGWWGRMXKSWQM-VIFPVBQESA-N

Related Resource References

Resource Name	Reference
PubChem	28108941

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