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Summary Geometry Related PDB entries

9LV

Summary

Name:	4-({5-bromo-1'-[(2-chlorophenyl)sulfonyl]-2-oxospiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid
Formula:	C26 H22 Br Cl N2 O5 S
Formal charge:	0
Formula weight:	589.885 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C41(C(N(c2c1cc(Br)cc2)Cc3ccc(cc3)C(O)=O)=O)CCN(CC4)S(c5c(cccc5)Cl)(=O)=O
InChI	InChI	1.03	InChI=1S/C26H22BrClN2O5S/c27-19-9-10-22-20(15-19)26(25(33)30(22)16-17-5-7-18(8-6-17)24(31)32)11-13-29(14-12-26)36(34,35)23-4-2-1-3-21(23)28/h1-10,15H,11-14,16H2,(H,31,32)
InChIKey	InChI	1.03	SWIFZZMVSPDAPN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)[S](=O)(=O)c4ccccc4Cl)c5cc(Br)ccc25)cc1
SMILES	CACTVS	3.385	OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)[S](=O)(=O)c4ccccc4Cl)c5cc(Br)ccc25)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)S(=O)(=O)N2CCC3(CC2)c4cc(ccc4N(C3=O)Cc5ccc(cc5)C(=O)O)Br)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)S(=O)(=O)N2CCC3(CC2)c4cc(ccc4N(C3=O)Cc5ccc(cc5)C(=O)O)Br)Cl

218853

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