755

4-chloro-2-[({(1S,2S)-2-[(2,2-dimethylpropanoyl)amino]cyclopentyl}methyl)amino]benzoic acid

Created:	2016-08-25
Last modified:	2017-03-01

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1 entries where 755 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	2
Bond Count	50
Aromatic Bond Count	6

2D diagram of 755

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Chemical Component Summary
Name	4-chloro-2-[({(1S,2S)-2-[(2,2-dimethylpropanoyl)amino]cyclopentyl}methyl)amino]benzoic acid
Systematic Name (OpenEye OEToolkits)	4-chloranyl-2-[[(1~{S},2~{S})-2-(2,2-dimethylpropanoylamino)cyclopentyl]methylamino]benzoic acid
Formula	C₁₈ H₂₅ Cl N₂ O₃
Molecular Weight	352.856
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(=O)c2c(NCC1C(CCC1)NC(C(C)(C)C)=O)cc(Cl)cc2
SMILES	CACTVS	3.385	CC(C)(C)C(=O)N[CH]1CCC[CH]1CNc2cc(Cl)ccc2C(O)=O
SMILES	OpenEye OEToolkits	2.0.5	CC(C)(C)C(=O)NC1CCCC1CNc2cc(ccc2C(=O)O)Cl
Canonical SMILES	CACTVS	3.385	CC(C)(C)C(=O)N[C@H]1CCC[C@H]1CNc2cc(Cl)ccc2C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.5	CC(C)(C)C(=O)N[C@H]1CCC[C@H]1CNc2cc(ccc2C(=O)O)Cl
InChI	InChI	1.03	InChI=1S/C18H25ClN2O3/c1-18(2,3)17(24)21-14-6-4-5-11(14)10-20-15-9-12(19)7-8-13(15)16(22)23/h7-9,11,14,20H,4-6,10H2,1-3H3,(H,21,24)(H,22,23)/t11-,14-/m0/s1
InChIKey	InChI	1.03	KOHMGERIGIVBEC-FZMZJTMJSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4086788
PubChem	124219472
ChEMBL	CHEMBL4086788

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