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Summary Geometry Related PDB entries

9MV

Summary

Name:	4-({5-bromo-2-oxo-1'-[(thiophen-2-yl)sulfonyl]spiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid
Formula:	C24 H21 Br N2 O5 S2
Formal charge:	0
Formula weight:	561.468 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-({5-bromo-2-oxo-1'-[(thiophen-2-yl)sulfonyl]spiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid
OpenEye OEToolkits	2.0.6	4-[(5-bromanyl-2-oxidanylidene-1'-thiophen-2-ylsulfonyl-spiro[indole-3,4'-piperidine]-1-yl)methyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C13(CCN(CC1)S(c2cccs2)(=O)=O)C(N(c4c3cc(Br)cc4)Cc5ccc(cc5)C(=O)O)=O
InChI	InChI	1.03	InChI=1S/C24H21BrN2O5S2/c25-18-7-8-20-19(14-18)24(9-11-26(12-10-24)34(31,32)21-2-1-13-33-21)23(30)27(20)15-16-3-5-17(6-4-16)22(28)29/h1-8,13-14H,9-12,15H2,(H,28,29)
InChIKey	InChI	1.03	GNPZBVGDUWGWDJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)[S](=O)(=O)c4sccc4)c5cc(Br)ccc25)cc1
SMILES	CACTVS	3.385	OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)[S](=O)(=O)c4sccc4)c5cc(Br)ccc25)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(sc1)S(=O)(=O)N2CCC3(CC2)c4cc(ccc4N(C3=O)Cc5ccc(cc5)C(=O)O)Br
SMILES	OpenEye OEToolkits	2.0.6	c1cc(sc1)S(=O)(=O)N2CCC3(CC2)c4cc(ccc4N(C3=O)Cc5ccc(cc5)C(=O)O)Br

218853

PDB entries from 2024-04-24

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