S63

(3R)-1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

Created:	2022-06-23
Last modified:	2022-07-13

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1 entries where S63 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	1
Bond Count	40
Aromatic Bond Count	10

2D diagram of S63

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Chemical Component Summary
Name	(3R)-1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(3~{R})-1-[2-(4-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)ethanoyl]-3-methyl-pyrrolidine-3-carboxylic acid
Formula	C₁₅ H₁₆ Cl N₃ O₃
Molecular Weight	321.759
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1(CCN(C1)C(=O)Cc1c[NH]c2nccc(Cl)c21)C(=O)O
SMILES	CACTVS	3.385	C[C]1(CCN(C1)C(=O)Cc2c[nH]c3nccc(Cl)c23)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCN(C1)C(=O)Cc2c[nH]c3c2c(ccn3)Cl)C(=O)O
Canonical SMILES	CACTVS	3.385	C[C@]1(CCN(C1)C(=O)Cc2c[nH]c3nccc(Cl)c23)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@]1(CCN(C1)C(=O)Cc2c[nH]c3c2c(ccn3)Cl)C(=O)O
InChI	InChI	1.06	InChI=1S/C15H16ClN3O3/c1-15(14(21)22)3-5-19(8-15)11(20)6-9-7-18-13-12(9)10(16)2-4-17-13/h2,4,7H,3,5-6,8H2,1H3,(H,17,18)(H,21,22)/t15-/m1/s1
InChIKey	InChI	1.06	TVSPUBDQAPCPQX-OAHLLOKOSA-N

Related Resource References

Resource Name	Reference
PubChem	164513231

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