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Summary Geometry Related PDB entries

OV5

Summary

Name:	6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide
Formula:	C21 H15 Cl F N5 O2
Formal charge:	0
Formula weight:	423.828 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide
OpenEye OEToolkits	2.0.7	6-[[2-(2-chloranyl-6-fluoranyl-phenyl)-5-oxidanylidene-pyrrolo[3,4-b]pyridin-4-yl]amino]-~{N}-ethyl-pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCNC(=O)c1ccc(nc1)Nc1cc(nc2C=NC(=O)c12)c1c(F)cccc1Cl
InChI	InChI	1.03	InChI=1S/C21H15ClFN5O2/c1-2-24-20(29)11-6-7-17(25-9-11)28-15-8-14(18-12(22)4-3-5-13(18)23)27-16-10-26-21(30)19(15)16/h3-10H,2H2,1H3,(H,24,29)(H,25,27,28)
InChIKey	InChI	1.03	GRSCUMLWKVMZMN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCNC(=O)c1ccc(Nc2cc(nc3C=NC(=O)c23)c4c(F)cccc4Cl)nc1
SMILES	CACTVS	3.385	CCNC(=O)c1ccc(Nc2cc(nc3C=NC(=O)c23)c4c(F)cccc4Cl)nc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCNC(=O)c1ccc(nc1)Nc2cc(nc3c2C(=O)N=C3)c4c(cccc4Cl)F
SMILES	OpenEye OEToolkits	2.0.7	CCNC(=O)c1ccc(nc1)Nc2cc(nc3c2C(=O)N=C3)c4c(cccc4Cl)F

223532

PDB entries from 2024-08-07

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