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Summary Geometry Related PDB entries

DKP

Summary

Name:	2-[(R)-(2-chlorophenyl)(propoxy)methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:	C18 H17 Cl N2 O3
Formal charge:	0
Formula weight:	344.792 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3cccc(C(c1nc2c(c1)nccc2C(=O)O)OCCC)c3Cl
InChI	InChI	1.03	InChI=1S/C18H17ClN2O3/c1-2-9-24-17(11-5-3-4-6-13(11)19)15-10-14-16(21-15)12(18(22)23)7-8-20-14/h3-8,10,17,21H,2,9H2,1H3,(H,22,23)/t17-/m1/s1
InChIKey	InChI	1.03	NXCXDWJNFKFGCO-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCO[C@@H](c1[nH]c2c(c1)nccc2C(O)=O)c3ccccc3Cl
SMILES	CACTVS	3.385	CCCO[CH](c1[nH]c2c(c1)nccc2C(O)=O)c3ccccc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCCO[C@H](c1ccccc1Cl)c2cc3c([nH]2)c(ccn3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	CCCOC(c1ccccc1Cl)c2cc3c([nH]2)c(ccn3)C(=O)O

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