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Summary Geometry Related PDB entries

YQ0

Summary

Name:	1-[5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]-4-fluoropiperidine-4-sulfonamide
Formula:	C27 H36 F N5 O6 S
Formal charge:	0
Formula weight:	577.668 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]-4-fluoropiperidine-4-sulfonamide
OpenEye OEToolkits	2.0.7	1-[[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridin-4-yl]carbonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]carbonyl]-4-fluoranyl-piperidine-4-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NS(=O)(=O)C1(F)CCN(CC1)C(=O)N1CC=2CN(CC=2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
InChI	InChI	1.06	InChI=1S/C27H36FN5O6S/c28-27(40(29,36)37)5-7-31(8-6-27)26(35)33-15-21-13-32(14-22(21)16-33)25(34)20-11-23(19-1-2-19)30-24(12-20)39-17-18-3-9-38-10-4-18/h11-12,18-19H,1-10,13-17H2,(H2,29,36,37)
InChIKey	InChI	1.06	AHTXEBBIVIUPPJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)C1(F)CCN(CC1)C(=O)N2CC3=C(C2)CN(C3)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6
SMILES	CACTVS	3.385	N[S](=O)(=O)C1(F)CCN(CC1)C(=O)N2CC3=C(C2)CN(C3)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CC5=C(C4)CN(C5)C(=O)N6CCC(CC6)(F)S(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CC5=C(C4)CN(C5)C(=O)N6CCC(CC6)(F)S(=O)(=O)N

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PDB entries from 2026-03-11

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