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

320

Summary

Name:	2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
Formula:	C22 H16 F2 N4 O3
Formal charge:	0
Formula weight:	422.384 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
OpenEye OEToolkits	1.5.0	2-(4-fluorophenyl)-N-[[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccc(cc1)CC(=O)NC(=O)Nc4ccc(Oc2ccnc3c2ccn3)c(F)c4
SMILES_CANONICAL	CACTVS	3.341	Fc1ccc(CC(=O)NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc1
SMILES	CACTVS	3.341	Fc1ccc(CC(=O)NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3ccnc4c3cc[nH]4)F
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3ccnc4c3cc[nH]4)F
InChI	InChI	1.03	InChI=1S/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)
InChIKey	InChI	1.03	BMPOCDJEXAXXEZ-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon