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Summary Geometry Related PDB entries

SYW

Summary

Name:	(R)-6-((2-methyl-4-(1-methyl-1H-indole-5-carbonyl)piperazin-1-yl)sulfonyl)benzo[d]oxazol-2(3H)-one
Synonyms:	6-[(2~{R})-2-methyl-4-(1-methylindol-5-yl)carbonyl-piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one TH7755
Formula:	C22 H22 N4 O5 S
Formal charge:	0
Formula weight:	454.499 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-[(2~{R})-2-methyl-4-(1-methylindol-5-yl)carbonyl-piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H22N4O5S/c1-14-13-25(21(27)16-3-6-19-15(11-16)7-8-24(19)2)9-10-26(14)32(29,30)17-4-5-18-20(12-17)31-22(28)23-18/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,23,28)/t14-/m1/s1
InChIKey	InChI	1.03	RNXDBFXSUVUJIV-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc3NC(=O)Oc3c2)C(=O)c4ccc5n(C)ccc5c4
SMILES	CACTVS	3.385	C[CH]1CN(CCN1[S](=O)(=O)c2ccc3NC(=O)Oc3c2)C(=O)c4ccc5n(C)ccc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1CN(CCN1S(=O)(=O)c2ccc3c(c2)OC(=O)N3)C(=O)c4ccc5c(c4)ccn5C
SMILES	OpenEye OEToolkits	2.0.7	CC1CN(CCN1S(=O)(=O)c2ccc3c(c2)OC(=O)N3)C(=O)c4ccc5c(c4)ccn5C

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건을2024-07-10부터공개중

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