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Summary Geometry Related PDB entries

DNY

Summary

Name:	2-{(S)-(2-chlorophenyl)[3-(piperidin-1-yl)propoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:	C23 H26 Cl N3 O3
Formal charge:	0
Formula weight:	427.924 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(OC(c1c(cccc1)Cl)c3cc2c(c(C(=O)O)ccn2)n3)CCN4CCCCC4
InChI	InChI	1.03	InChI=1S/C23H26ClN3O3/c24-18-8-3-2-7-16(18)22(30-14-6-13-27-11-4-1-5-12-27)20-15-19-21(26-20)17(23(28)29)9-10-25-19/h2-3,7-10,15,22,26H,1,4-6,11-14H2,(H,28,29)/t22-/m0/s1
InChIKey	InChI	1.03	MNARMTUGWVPRGA-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccnc2cc([nH]c12)[C@@H](OCCCN3CCCCC3)c4ccccc4Cl
SMILES	CACTVS	3.385	OC(=O)c1ccnc2cc([nH]c12)[CH](OCCCN3CCCCC3)c4ccccc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)[C@@H](c2cc3c([nH]2)c(ccn3)C(=O)O)OCCCN4CCCCC4)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)C(c2cc3c([nH]2)c(ccn3)C(=O)O)OCCCN4CCCCC4)Cl

219140

PDB entries from 2024-05-01

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