English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

QIW

Summary

Name:	(5M)-5-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
Formula:	C15 H16 N4 O2
Formal charge:	0
Formula weight:	284.313 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5M)-5-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
OpenEye OEToolkits	2.0.7	5-(3-ethyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dimethyl-pyrazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(=O)c1c(c2cc3c(CC)c[NH]c3nc2)n(C)nc1C
InChI	InChI	1.03	InChI=1S/C15H16N4O2/c1-4-9-6-16-14-11(9)5-10(7-17-14)13-12(15(20)21)8(2)18-19(13)3/h5-7H,4H2,1-3H3,(H,16,17)(H,20,21)
InChIKey	InChI	1.03	CJCWGFRSMPSRDX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1c[nH]c2ncc(cc12)c3n(C)nc(C)c3C(O)=O
SMILES	CACTVS	3.385	CCc1c[nH]c2ncc(cc12)c3n(C)nc(C)c3C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c[nH]c2c1cc(cn2)c3c(c(nn3C)C)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CCc1c[nH]c2c1cc(cn2)c3c(c(nn3C)C)C(=O)O

222415

數據於2024-07-10公開中

PDB statistics

PDBj update info

Contact PDBj

numon