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Summary Geometry Related PDB entries

S63

Summary

Name:	(3R)-1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
Formula:	C15 H16 Cl N3 O3
Formal charge:	0
Formula weight:	321.759 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
OpenEye OEToolkits	2.0.7	(3~{R})-1-[2-(4-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)ethanoyl]-3-methyl-pyrrolidine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1(CCN(C1)C(=O)Cc1c[NH]c2nccc(Cl)c21)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
SMILES_CANONICAL	CACTVS	3.385	C[C@]1(CCN(C1)C(=O)Cc2c[nH]c3nccc(Cl)c23)C(O)=O
SMILES	CACTVS	3.385	C[C]1(CCN(C1)C(=O)Cc2c[nH]c3nccc(Cl)c23)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@]1(CCN(C1)C(=O)Cc2c[nH]c3c2c(ccn3)Cl)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCN(C1)C(=O)Cc2c[nH]c3c2c(ccn3)Cl)C(=O)O

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