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Summary Geometry Related PDB entries

Y1B

Summary

Name:	3-fluoro-4-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]sulfanyl}benzoic acid
Formula:	C25 H25 F4 N5 O3 S
Formal charge:	0
Formula weight:	551.556 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-fluoro-4-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]sulfanyl}benzoic acid
OpenEye OEToolkits	2.0.7	3-fluoranyl-4-[1-[3-[2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfanyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(SC2CCN(CC2)C(=O)CCc2ccc(cc2Cn2nc(C)nn2)C(F)(F)F)c(F)c1
InChI	InChI	1.06	InChI=1S/C25H25F4N5O3S/c1-15-30-32-34(31-15)14-18-12-19(25(27,28)29)5-2-16(18)4-7-23(35)33-10-8-20(9-11-33)38-22-6-3-17(24(36)37)13-21(22)26/h2-3,5-6,12-13,20H,4,7-11,14H2,1H3,(H,36,37)
InChIKey	InChI	1.06	WEBFHJQYMDFMGS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4ccc(cc4F)C(O)=O)C(F)(F)F)n1
SMILES	CACTVS	3.385	Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4ccc(cc4F)C(O)=O)C(F)(F)F)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4ccc(cc4F)C(=O)O)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4ccc(cc4F)C(=O)O)C(F)(F)F

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PDB entries from 2026-04-01

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