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Summary

Name:	3-fluoro-4-[(3aR,6aS)-5-[(2E)-3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}prop-2-enoyl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]benzene-1-sulfonamide
Formula:	C26 H25 F4 N7 O4 S
Formal charge:	0
Formula weight:	607.58 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-fluoro-4-[(3aR,6aS)-5-[(2E)-3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}prop-2-enoyl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]benzene-1-sulfonamide
OpenEye OEToolkits	2.0.7	4-[[(3~{a}~{R},6~{a}~{R})-2-[(~{E})-3-[2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-5-yl]carbonyl]-3-fluoranyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NS(=O)(=O)c1ccc(c(F)c1)C(=O)N1CC2CN(CC2C1)C(=O)/C=C/c1ccc(cc1Cn1nc(C)nn1)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C26H25F4N7O4S/c1-15-32-34-37(33-15)14-17-8-20(26(28,29)30)4-2-16(17)3-7-24(38)35-10-18-12-36(13-19(18)11-35)25(39)22-6-5-21(9-23(22)27)42(31,40)41/h2-9,18-19H,10-14H2,1H3,(H2,31,40,41)
InChIKey	InChI	1.06	VROGQIVBHYOIKB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nnn(Cc2cc(ccc2/C=C/C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc(cc5F)[S](N)(=O)=O)C(F)(F)F)n1
SMILES	CACTVS	3.385	Cc1nnn(Cc2cc(ccc2C=CC(=O)N3C[CH]4CN(C[CH]4C3)C(=O)c5ccc(cc5F)[S](N)(=O)=O)C(F)(F)F)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1nnn(n1)Cc2cc(ccc2/C=C/C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc(cc5F)S(=O)(=O)N)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1nnn(n1)Cc2cc(ccc2C=CC(=O)N3CC4CN(CC4C3)C(=O)c5ccc(cc5F)S(=O)(=O)N)C(F)(F)F

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