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Summary Geometry Related PDB entries

1XQ

Summary

Name:	2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide
Formula:	C27 H29 F N4 O4 S
Formal charge:	0
Formula weight:	524.607 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide
OpenEye OEToolkits	1.7.6	2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]-N-[(4-oxidanylidene-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)C(=O)C2CCN(CC2)CC(=O)N(CC3=NC4=C(C(=O)N3)COCC4)Cc5sccc5
InChI	InChI	1.03	InChI=1S/C27H29FN4O4S/c28-20-5-3-18(4-6-20)26(34)19-7-10-31(11-8-19)16-25(33)32(14-21-2-1-13-37-21)15-24-29-23-9-12-36-17-22(23)27(35)30-24/h1-6,13,19H,7-12,14-17H2,(H,29,30,35)
InChIKey	InChI	1.03	SUKHPNUTRMBUST-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1)C(=O)C2CCN(CC2)CC(=O)N(CC3=NC4=C(COCC4)C(=O)N3)Cc5sccc5
SMILES	CACTVS	3.385	Fc1ccc(cc1)C(=O)C2CCN(CC2)CC(=O)N(CC3=NC4=C(COCC4)C(=O)N3)Cc5sccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(sc1)CN(CC2=NC3=C(COCC3)C(=O)N2)C(=O)CN4CCC(CC4)C(=O)c5ccc(cc5)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc(sc1)CN(CC2=NC3=C(COCC3)C(=O)N2)C(=O)CN4CCC(CC4)C(=O)c5ccc(cc5)F

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