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Summary Geometry Related PDB entries

A1AVX

Summary

Name:	N-[2-(5-{4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indole-1-carbonyl)phenyl]-N-methylmethanesulfonamide
Formula:	C27 H27 Cl F3 N5 O5 S2
Formal charge:	0
Formula weight:	658.112 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[2-(5-{4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indole-1-carbonyl)phenyl]-N-methylmethanesulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[2-[[5-[4-[6-chloranyl-4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]carbonyl]phenyl]-~{N}-methyl-methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1cc2CCN(C(=O)c3ccccc3N(C)S(C)(=O)=O)c2cc1)N1CCN(CC1)c1cc(cc(Cl)n1)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C27H27ClF3N5O5S2/c1-33(42(2,38)39)23-6-4-3-5-21(23)26(37)36-10-9-18-15-20(7-8-22(18)36)43(40,41)35-13-11-34(12-14-35)25-17-19(27(29,30)31)16-24(28)32-25/h3-8,15-17H,9-14H2,1-2H3
InChIKey	InChI	1.06	BHCIQFNNIMCVKI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(c1ccccc1C(=O)N2CCc3cc(ccc23)[S](=O)(=O)N4CCN(CC4)c5cc(cc(Cl)n5)C(F)(F)F)[S](C)(=O)=O
SMILES	CACTVS	3.385	CN(c1ccccc1C(=O)N2CCc3cc(ccc23)[S](=O)(=O)N4CCN(CC4)c5cc(cc(Cl)n5)C(F)(F)F)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(c1ccccc1C(=O)N2CCc3c2ccc(c3)S(=O)(=O)N4CCN(CC4)c5cc(cc(n5)Cl)C(F)(F)F)S(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CN(c1ccccc1C(=O)N2CCc3c2ccc(c3)S(=O)(=O)N4CCN(CC4)c5cc(cc(n5)Cl)C(F)(F)F)S(=O)(=O)C

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PDB entries from 2025-05-28

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