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WEM

Summary

Name:	methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate
Formula:	C24 H20 F2 N4 O5 S
Formal charge:	0
Formula weight:	514.501 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C13=CN(C(=O)c2c1c(cn2)CN(c4c3cc(CS(C)(=O)=O)c(c4)C(=O)OC)c5c(F)cc(cn5)F)C
InChI	InChI	1.03	InChI=1S/C24H20F2N4O5S/c1-29-10-17-16-4-12(11-36(3,33)34)15(24(32)35-2)6-19(16)30(22-18(26)5-14(25)8-28-22)9-13-7-27-21(20(13)17)23(29)31/h4-8,10,27H,9,11H2,1-3H3
InChIKey	InChI	1.03	JWMPEBHROPXGMV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1cc2N(Cc3c[nH]c4C(=O)N(C)C=C(c2cc1C[S](C)(=O)=O)c34)c5ncc(F)cc5F
SMILES	CACTVS	3.385	COC(=O)c1cc2N(Cc3c[nH]c4C(=O)N(C)C=C(c2cc1C[S](C)(=O)=O)c34)c5ncc(F)cc5F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C=C2c3cc(c(cc3N(Cc4c2c([nH]c4)C1=O)c5c(cc(cn5)F)F)C(=O)OC)CS(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CN1C=C2c3cc(c(cc3N(Cc4c2c([nH]c4)C1=O)c5c(cc(cn5)F)F)C(=O)OC)CS(=O)(=O)C

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PDB entries from 2024-08-07

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