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Summary Geometry Related PDB entries

CD2

Summary

Name:	1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid
Formula:	C20 H17 N5 O2
Formal charge:	0
Formula weight:	359.381 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid
OpenEye OEToolkits	1.7.0	2-(2-azanylethyl)-5-(2-quinolin-3-ylpyridin-4-yl)pyrazole-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cc(nn1CCN)c4ccnc(c2cc3ccccc3nc2)c4
SMILES_CANONICAL	CACTVS	3.370	NCCn1nc(cc1C(O)=O)c2ccnc(c2)c3cnc4ccccc4c3
SMILES	CACTVS	3.370	NCCn1nc(cc1C(O)=O)c2ccnc(c2)c3cnc4ccccc4c3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc(n(n4)CCN)C(=O)O
SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc(n(n4)CCN)C(=O)O
InChI	InChI	1.03	InChI=1S/C20H17N5O2/c21-6-8-25-19(20(26)27)11-18(24-25)14-5-7-22-17(10-14)15-9-13-3-1-2-4-16(13)23-12-15/h1-5,7,9-12H,6,8,21H2,(H,26,27)
InChIKey	InChI	1.03	IDPLDWUOSVSMNS-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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