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

DRK

Summary

Name:	3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one
Synonyms:	Indirubin_E804
Formula:	C20 H19 N3 O4
Formal charge:	0
Formula weight:	365.383 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one
OpenEye OEToolkits	1.5.0	3-[3-[[(3S)-3,4-dihydroxybutoxy]amino]-1H-indol-2-yl]indol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2N=C1C=CC=CC1=C2c4c(NOCCC(O)CO)c3ccccc3n4
SMILES_CANONICAL	CACTVS	3.341	OC[C@@H](O)CCONc1c([nH]c2ccccc12)C3=C4C=CC=CC4=NC3=O
SMILES	CACTVS	3.341	OC[CH](O)CCONc1c([nH]c2ccccc12)C3=C4C=CC=CC4=NC3=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(c([nH]2)C3=C4C=CC=CC4=NC3=O)NOCC[C@@H](CO)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(c([nH]2)C3=C4C=CC=CC4=NC3=O)NOCCC(CO)O
InChI	InChI	1.03	InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,23-25H,9-11H2/t12-/m0/s1
InChIKey	InChI	1.03	CKLAPOFDFZKCPB-LBPRGKRZSA-N

223790

PDB entries from 2024-08-14

PDB statistics

PDBj update info

Contact PDBj

numon