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Summary Geometry Related PDB entries

QQ9

Summary

Name:	(3R)-1-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid
Formula:	C14 H15 N3 O3
Formal charge:	0
Formula weight:	273.287 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-1-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid
OpenEye OEToolkits	2.0.7	(3~{R})-1-(1~{H}-pyrrolo[2,3-b]pyridin-4-ylcarbonyl)piperidine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccnc2[NH]ccc21)N1CCCC(C1)C(=O)O
InChI	InChI	1.03	InChI=1S/C14H15N3O3/c18-13(17-7-1-2-9(8-17)14(19)20)11-4-6-16-12-10(11)3-5-15-12/h3-6,9H,1-2,7-8H2,(H,15,16)(H,19,20)/t9-/m1/s1
InChIKey	InChI	1.03	ZNXPXZYKUWUFEH-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@@H]1CCCN(C1)C(=O)c2ccnc3[nH]ccc23
SMILES	CACTVS	3.385	OC(=O)[CH]1CCCN(C1)C(=O)c2ccnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ccn2)C(=O)N3CCC[C@H](C3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ccn2)C(=O)N3CCCC(C3)C(=O)O

227344

건을2024-11-13부터공개중

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