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Summary Geometry Related PDB entries

CN2

Summary

Name:	2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE
Formula:	C22 H25 N O6 S
Formal charge:	0
Formula weight:	431.502 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-sulfanyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide
OpenEye OEToolkits	1.5.0	2-sulfanyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC3C1=CC(=O)C(OC)=CC=C1c2c(cc(OC)c(OC)c2OC)CC3)CS
SMILES_CANONICAL	CACTVS	3.341	COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)CS
SMILES	CACTVS	3.341	COC1=CC=C2C(=CC1=O)[CH](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)CS
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1cc2c(c(c1OC)OC)C3=CC=C(C(=O)C=C3[C@H](CC2)NC(=O)CS)OC
SMILES	OpenEye OEToolkits	1.5.0	COc1cc2c(c(c1OC)OC)C3=CC=C(C(=O)C=C3C(CC2)NC(=O)CS)OC
InChI	InChI	1.03	InChI=1S/C22H25NO6S/c1-26-17-8-6-13-14(10-16(17)24)15(23-19(25)11-30)7-5-12-9-18(27-2)21(28-3)22(29-4)20(12)13/h6,8-10,15,30H,5,7,11H2,1-4H3,(H,23,25)/t15-/m0/s1
InChIKey	InChI	1.03	TYDIWMTWTXFWSY-HNNXBMFYSA-N

218853

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