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Summary Geometry Related PDB entries

XIV

Summary

Name:	4-{3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(1H)-carbonyl}-2,3-difluorobenzene-1-sulfonamide
Formula:	C26 H29 Cl F2 N4 O4 S
Formal charge:	0
Formula weight:	567.048 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(1H)-carbonyl}-2,3-difluorobenzene-1-sulfonamide
OpenEye OEToolkits	2.0.7	4-[[3-[(2-~{tert}-butyl-4-chloranyl-5-methyl-phenyl)methoxy]-4,5,7,8-tetrahydro-1~{H}-pyrazolo[3,4-d]azepin-6-yl]carbonyl]-2,3-bis(fluoranyl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NS(=O)(=O)c1ccc(c(F)c1F)C(=O)N1CCc2[NH]nc(OCc3cc(C)c(Cl)cc3C(C)(C)C)c2CC1
InChI	InChI	1.06	InChI=1S/C26H29ClF2N4O4S/c1-14-11-15(18(12-19(14)27)26(2,3)4)13-37-24-16-7-9-33(10-8-20(16)31-32-24)25(34)17-5-6-21(38(30,35)36)23(29)22(17)28/h5-6,11-12H,7-10,13H2,1-4H3,(H,31,32)(H2,30,35,36)
InChIKey	InChI	1.06	MFIWISMEWMWBRB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(COc2n[nH]c3CCN(CCc23)C(=O)c4ccc(c(F)c4F)[S](N)(=O)=O)c(cc1Cl)C(C)(C)C
SMILES	CACTVS	3.385	Cc1cc(COc2n[nH]c3CCN(CCc23)C(=O)c4ccc(c(F)c4F)[S](N)(=O)=O)c(cc1Cl)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1Cl)C(C)(C)C)COc2c3c([nH]n2)CCN(CC3)C(=O)c4ccc(c(c4F)F)S(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1Cl)C(C)(C)C)COc2c3c([nH]n2)CCN(CC3)C(=O)c4ccc(c(c4F)F)S(=O)(=O)N

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