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Summary Geometry Related PDB entries

Q0A

Summary

Name:	2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid
Formula:	C26 H28 F N3 O4 S2
Formal charge:	0
Formula weight:	529.647 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid
OpenEye OEToolkits	2.0.7	2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(c(NS(=O)(N2CCN(Cc1ccc(cc1)F)CC2)=O)ccc(SCCc3ccccc3)c4)C(O)=O
InChI	InChI	1.03	InChI=1S/C26H28FN3O4S2/c27-22-8-6-21(7-9-22)19-29-13-15-30(16-14-29)36(33,34)28-25-11-10-23(18-24(25)26(31)32)35-17-12-20-4-2-1-3-5-20/h1-11,18,28H,12-17,19H2,(H,31,32)
InChIKey	InChI	1.03	WLQPDKMUGJLFLQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3CCN(CC3)Cc4ccc(F)cc4
SMILES	CACTVS	3.385	OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3CCN(CC3)Cc4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)N3CCN(CC3)Cc4ccc(cc4)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O)N3CCN(CC3)Cc4ccc(cc4)F

222624

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