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

A1AHU

Summary

Name:	4,4'-[(1S,4S,5R)-5-(3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol
Formula:	C27 H25 N O5 S
Formal charge:	0
Formula weight:	475.556 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4,4'-[(1S,4S,5R)-5-(3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol
OpenEye OEToolkits	2.0.7	4-[(1~{S},4~{S},5~{R})-5-(3,4-dihydro-2~{H}-quinolin-1-ylsulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N1CCCc2ccccc21
InChI	InChI	1.06	InChI=1S/C27H25NO5S/c29-20-11-7-18(8-12-20)25-23-16-24(27(33-23)26(25)19-9-13-21(30)14-10-19)34(31,32)28-15-3-5-17-4-1-2-6-22(17)28/h1-2,4,6-14,23-24,27,29-30H,3,5,15-16H2/t23-,24+,27+/m0/s1
InChIKey	InChI	1.06	IPUQEFVHNTWOMD-CLCZQPDDSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)N4CCCc5ccccc45)c6ccc(O)cc6
SMILES	CACTVS	3.385	Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N4CCCc5ccccc45)c6ccc(O)cc6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CCCN2S(=O)(=O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CCCN2S(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon