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

48U

Summary

Name:	4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
Synonyms:	GTC000101
Formula:	C19 H19 Cl F N3 O4 S2
Formal charge:	0
Formula weight:	471.953 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
OpenEye OEToolkits	1.9.2	4-[(3S)-3-[[(E)-2-(5-chloranylthiophen-2-yl)ethenyl]sulfonylamino]-2-oxidanylidene-pyrrolidin-1-yl]-3-fluoranyl-N,N-dimethyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3sc(/C=C/S(=O)(=O)NC2C(=O)N(c1ccc(C(=O)N(C)C)cc1F)CC2)cc3
InChI	InChI	1.03	InChI=1S/C19H19ClFN3O4S2/c1-23(2)18(25)12-3-5-16(14(21)11-12)24-9-7-15(19(24)26)22-30(27,28)10-8-13-4-6-17(20)29-13/h3-6,8,10-11,15,22H,7,9H2,1-2H3/b10-8+/t15-/m0/s1
InChIKey	InChI	1.03	YVFKLOGRKAMHKF-HQPKTYMTSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C(=O)c1ccc(N2CC[C@H](N[S](=O)(=O)\C=C\c3sc(Cl)cc3)C2=O)c(F)c1
SMILES	CACTVS	3.385	CN(C)C(=O)c1ccc(N2CC[CH](N[S](=O)(=O)C=Cc3sc(Cl)cc3)C2=O)c(F)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CN(C)C(=O)c1ccc(c(c1)F)N2CC[C@@H](C2=O)NS(=O)(=O)/C=C/c3ccc(s3)Cl
SMILES	OpenEye OEToolkits	1.9.2	CN(C)C(=O)c1ccc(c(c1)F)N2CCC(C2=O)NS(=O)(=O)C=Cc3ccc(s3)Cl

221051

PDB entries from 2024-06-12

PDB statistics

PDBj update info

Contact PDBj

numon