78U

(betaS)-beta-methyl-L-tryptophan

Created:	2016-09-12
Last modified:	2016-12-21

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1 entries where 78U is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	2
Bond Count	31
Aromatic Bond Count	10

2D diagram of 78U

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Chemical Component Summary
Name	(betaS)-beta-methyl-L-tryptophan
Systematic Name (OpenEye OEToolkits)	(2~{S},3~{S})-2-azanyl-3-(1~{H}-indol-3-yl)butanoic acid
Formula	C₁₂ H₁₄ N₂ O₂
Molecular Weight	218.252
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(C(C(C)c2c1c(cccc1)nc2)N)=O
SMILES	CACTVS	3.385	C[CH]([CH](N)C(O)=O)c1c[nH]c2ccccc12
SMILES	OpenEye OEToolkits	2.0.6	CC(c1c[nH]c2c1cccc2)C(C(=O)O)N
Canonical SMILES	CACTVS	3.385	C[C@H]([C@H](N)C(O)=O)c1c[nH]c2ccccc12
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@@H](c1c[nH]c2c1cccc2)[C@@H](C(=O)O)N
InChI	InChI	1.03	InChI=1S/C12H14N2O2/c1-7(11(13)12(15)16)9-6-14-10-5-3-2-4-8(9)10/h2-7,11,14H,13H2,1H3,(H,15,16)/t7-,11-/m0/s1
InChIKey	InChI	1.03	CZSQAYAIWDEOSA-CPCISQLKSA-N

Related Resource References

Resource Name	Reference
PubChem	10104793

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