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

FIE

Summary

Name:	(S~6~S)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-5,7-dihydro-6H-pyrrolo[3,4-b]pyridine-6-sulfonimidoyl fluoride
Formula:	C24 H22 Cl F N4 O3 S
Formal charge:	0
Formula weight:	500.973 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(S~6~S)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-5,7-dihydro-6H-pyrrolo[3,4-b]pyridine-6-sulfonimidoyl fluoride
OpenEye OEToolkits	2.0.7	[2-chloranyl-4-[(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-fluoranyl-oxidanylidene-$l^{6}-sulfanylidene)amino]phenyl]-[(2~{S})-2-phenylmorpholin-4-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CC(OCC1)c1ccccc1)c1ccc(N=S(F)(=O)N2Cc3cccnc3C2)cc1Cl
InChI	InChI	1.06	InChI=1S/C24H22ClFN4O3S/c25-21-13-19(28-34(26,32)30-14-18-7-4-10-27-22(18)15-30)8-9-20(21)24(31)29-11-12-33-23(16-29)17-5-2-1-3-6-17/h1-10,13,23H,11-12,14-16H2/t23-,34-/m1/s1
InChIKey	InChI	1.06	PGHSSRGHLFIKLE-GRMGDBHTSA-N
SMILES_CANONICAL	CACTVS	3.385	F[S@@](=O)(=Nc1ccc(c(Cl)c1)C(=O)N2CCO[C@H](C2)c3ccccc3)N4Cc5cccnc5C4
SMILES	CACTVS	3.385	F[S](=O)(=Nc1ccc(c(Cl)c1)C(=O)N2CCO[CH](C2)c3ccccc3)N4Cc5cccnc5C4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@H]2CN(CCO2)C(=O)c3ccc(cc3Cl)N=[S@@](=O)(N4Cc5cccnc5C4)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2CN(CCO2)C(=O)c3ccc(cc3Cl)N=S(=O)(N4Cc5cccnc5C4)F

224931

PDB entries from 2024-09-11

PDB statistics

PDBj update info

Contact PDBj

numon