English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

QI3

Summary

Name:	(4R)-4-(4-chlorophenoxy)-1-[(4-chlorophenyl)sulfonyl]-N-hydroxy-L-prolinamide
Formula:	C17 H16 Cl2 N2 O5 S
Formal charge:	0
Formula weight:	431.29 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-4-(4-chlorophenoxy)-1-[(4-chlorophenyl)sulfonyl]-N-hydroxy-L-prolinamide
OpenEye OEToolkits	1.7.0	(2S,4R)-4-(4-chlorophenoxy)-1-(4-chlorophenyl)sulfonyl-N-hydroxy-pyrrolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1ccc(Cl)cc1)N3C(C(=O)NO)CC(Oc2ccc(Cl)cc2)C3
SMILES_CANONICAL	CACTVS	3.370	ONC(=O)[C@@H]1C[C@H](CN1[S](=O)(=O)c2ccc(Cl)cc2)Oc3ccc(Cl)cc3
SMILES	CACTVS	3.370	ONC(=O)[CH]1C[CH](CN1[S](=O)(=O)c2ccc(Cl)cc2)Oc3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc(ccc1O[C@@H]2C[C@H](N(C2)S(=O)(=O)c3ccc(cc3)Cl)C(=O)NO)Cl
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1OC2CC(N(C2)S(=O)(=O)c3ccc(cc3)Cl)C(=O)NO)Cl
InChI	InChI	1.03	InChI=1S/C17H16Cl2N2O5S/c18-11-1-5-13(6-2-11)26-14-9-16(17(22)20-23)21(10-14)27(24,25)15-7-3-12(19)4-8-15/h1-8,14,16,23H,9-10H2,(H,20,22)/t14-,16+/m1/s1
InChIKey	InChI	1.03	WCAWLFZGKDGOEI-ZBFHGGJFSA-N

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon