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Summary Geometry Related PDB entries

A1BNV

Summary

Name:	N-[2-(1,1-dioxo-1lambda~6~-thiomorpholin-4-yl)phenyl]-Nalpha-(2-fluorobenzoyl)-D-phenylalaninamide
Formula:	C26 H26 F N3 O4 S
Formal charge:	0
Formula weight:	495.566 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-[2-(1,1-dioxo-1lambda~6~-thiomorpholin-4-yl)phenyl]-Nalpha-(2-fluorobenzoyl)-D-phenylalaninamide
OpenEye OEToolkits	3.1.0.0	~{N}-[(2~{R})-1-[[2-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]phenyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-2-fluoranyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S1(=O)CCN(CC1)c1ccccc1NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1F
InChI	InChI	1.06	InChI=1S/C26H26FN3O4S/c27-21-11-5-4-10-20(21)25(31)29-23(18-19-8-2-1-3-9-19)26(32)28-22-12-6-7-13-24(22)30-14-16-35(33,34)17-15-30/h1-13,23H,14-18H2,(H,28,32)(H,29,31)/t23-/m1/s1
InChIKey	InChI	1.06	GDQUFAMUOYIJII-HSZRJFAPSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccccc1C(=O)N[C@H](Cc2ccccc2)C(=O)Nc3ccccc3N4CC[S](=O)(=O)CC4
SMILES	CACTVS	3.385	Fc1ccccc1C(=O)N[CH](Cc2ccccc2)C(=O)Nc3ccccc3N4CC[S](=O)(=O)CC4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C[C@H](C(=O)Nc2ccccc2N3CCS(=O)(=O)CC3)NC(=O)c4ccccc4F
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CC(C(=O)Nc2ccccc2N3CCS(=O)(=O)CC3)NC(=O)c4ccccc4F

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PDB entries from 2026-03-25

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