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Summary Geometry Related PDB entries

5H2

Summary

Name:	methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate
Formula:	C22 H17 Cl N4 O3 S
Formal charge:	0
Formula weight:	452.913 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate
OpenEye OEToolkits	1.9.2	methyl N-[2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2cc1c3c(CCOc1cc2NC(=O)OC)cc(s3)c4n(cnn4)c5c(cccc5)Cl
InChI	InChI	1.03	InChI=1S/C22H17ClN4O3S/c1-29-22(28)25-14-6-7-15-18(11-14)30-9-8-13-10-19(31-20(13)15)21-26-24-12-27(21)17-5-3-2-4-16(17)23/h2-7,10-12H,8-9H2,1H3,(H,25,28)
InChIKey	InChI	1.03	IMSBGZSMSGCJBM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)Nc1ccc2c(OCCc3cc(sc23)c4nncn4c5ccccc5Cl)c1
SMILES	CACTVS	3.385	COC(=O)Nc1ccc2c(OCCc3cc(sc23)c4nncn4c5ccccc5Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	COC(=O)Nc1ccc-2c(c1)OCCc3c2sc(c3)c4nncn4c5ccccc5Cl
SMILES	OpenEye OEToolkits	1.9.2	COC(=O)Nc1ccc-2c(c1)OCCc3c2sc(c3)c4nncn4c5ccccc5Cl

227344

數據於2024-11-13公開中

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