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Summary Geometry Related PDB entries

17V

Summary

Name:	2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
Formula:	C18 H18 N4 O2 S
Formal charge:	0
Formula weight:	354.426 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
OpenEye OEToolkits	1.7.6	2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N)c3cc4OCCc2c(sc(c1ncnn1C(C)C)c2)c4cc3
InChI	InChI	1.03	InChI=1S/C18H18N4O2S/c1-10(2)22-18(20-9-21-22)15-8-11-5-6-24-14-7-12(17(19)23)3-4-13(14)16(11)25-15/h3-4,7-10H,5-6H2,1-2H3,(H2,19,23)
InChIKey	InChI	1.03	DJWGTNCIAUYYCQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)n1ncnc1c2sc3c(CCOc4cc(ccc34)C(N)=O)c2
SMILES	CACTVS	3.370	CC(C)n1ncnc1c2sc3c(CCOc4cc(ccc34)C(N)=O)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)n1c(ncn1)c2cc3c(s2)-c4ccc(cc4OCC3)C(=O)N
SMILES	OpenEye OEToolkits	1.7.6	CC(C)n1c(ncn1)c2cc3c(s2)-c4ccc(cc4OCC3)C(=O)N

221716

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