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Summary Geometry Related PDB entries

DQG

Summary

Name:	2-{(S)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:	C22 H24 Cl N3 O3
Formal charge:	0
Formula weight:	413.897 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{(S)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
OpenEye OEToolkits	2.0.6	2-[(~{S})-(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]-1~{H}-pyrrolo[3,2-b]pyridine-7-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4ccc(Cl)c(C(c2cc1c(c(C(=O)O)ccn1)n2)OCCN3CCCCC3)c4
InChI	InChI	1.03	InChI=1S/C22H24ClN3O3/c23-17-7-3-2-6-15(17)21(29-13-12-26-10-4-1-5-11-26)19-14-18-20(25-19)16(22(27)28)8-9-24-18/h2-3,6-9,14,21,25H,1,4-5,10-13H2,(H,27,28)/t21-/m0/s1
InChIKey	InChI	1.03	AWPYWZMMJZGPOX-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccnc2cc([nH]c12)[C@@H](OCCN3CCCCC3)c4ccccc4Cl
SMILES	CACTVS	3.385	OC(=O)c1ccnc2cc([nH]c12)[CH](OCCN3CCCCC3)c4ccccc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)[C@@H](c2cc3c([nH]2)c(ccn3)C(=O)O)OCCN4CCCCC4)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)C(c2cc3c([nH]2)c(ccn3)C(=O)O)OCCN4CCCCC4)Cl

219869

PDB entries from 2024-05-15

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