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

P35

Summary

Name:	4-({5-[(piperidin-4-yl)amino]-1,3-dihydro-2H-isoindol-2-yl}sulfonyl)benzene-1,3-diol
Formula:	C19 H23 N3 O4 S
Formal charge:	0
Formula weight:	389.469 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-({5-[(piperidin-4-yl)amino]-1,3-dihydro-2H-isoindol-2-yl}sulfonyl)benzene-1,3-diol
OpenEye OEToolkits	2.0.4	4-[[5-(piperidin-4-ylamino)-1,3-dihydroisoindol-2-yl]sulfonyl]benzene-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(O)cc(c1S(=O)(N2Cc3ccc(cc3C2)NC4CCNCC4)=O)O
InChI	InChI	1.03	InChI=1S/C19H23N3O4S/c23-17-3-4-19(18(24)10-17)27(25,26)22-11-13-1-2-16(9-14(13)12-22)21-15-5-7-20-8-6-15/h1-4,9-10,15,20-21,23-24H,5-8,11-12H2
InChIKey	InChI	1.03	HQHMYMINMCVYMC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3ccc(NC4CCNCC4)cc3C2
SMILES	CACTVS	3.385	Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3ccc(NC4CCNCC4)cc3C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1cc2c(cc1NC3CCNCC3)CN(C2)S(=O)(=O)c4ccc(cc4O)O
SMILES	OpenEye OEToolkits	2.0.4	c1cc2c(cc1NC3CCNCC3)CN(C2)S(=O)(=O)c4ccc(cc4O)O

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon