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Summary Geometry Related PDB entries

BQ6

Summary

Name:	4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3S)-7-fluoro-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide
Formula:	C21 H23 F N4 O4 S
Formal charge:	0
Formula weight:	446.495 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3S)-7-fluoro-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide
OpenEye OEToolkits	2.0.7	4-(3-cyano-3-methyl-azetidin-1-yl)carbonyl-~{N}-[(3~{S})-7-fluoranyl-6-methyl-3,4-dihydro-2~{H}-chromen-3-yl]-5-methyl-1~{H}-pyrrole-2-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CC1(C)CN(C1)C(=O)c1cc([NH]c1C)S(=O)(=O)NC1Cc2cc(C)c(F)cc2OC1
InChI	InChI	1.03	InChI=1S/C21H23FN4O4S/c1-12-4-14-5-15(8-30-18(14)7-17(12)22)25-31(28,29)19-6-16(13(2)24-19)20(27)26-10-21(3,9-23)11-26/h4,6-7,15,24-25H,5,8,10-11H2,1-3H3/t15-/m0/s1
InChIKey	InChI	1.03	PKIDWDVQYYRRMY-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[C@@H]3COc4cc(F)c(C)cc4C3
SMILES	CACTVS	3.385	Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[CH]3COc4cc(F)c(C)cc4C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc2c(cc1F)OC[C@H](C2)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#N
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2c(cc1F)OCC(C2)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#N

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PDB entries from 2024-07-10

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