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

Y17

Summary

Name:	5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one
Formula:	C18 H21 N3 O2
Formal charge:	0
Formula weight:	311.378 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one
OpenEye OEToolkits	2.0.7	5-[2-[(3~{R})-1-methyl-5-oxidanylidene-pyrrolidin-3-yl]ethyl]-3,4-dihydro-2~{H}-pyrido[4,3-b]indol-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN4C(CC(CCn3c1c(cccc1)c2C(NCCc23)=O)C4)=O
InChI	InChI	1.03	InChI=1S/C18H21N3O2/c1-20-11-12(10-16(20)22)7-9-21-14-5-3-2-4-13(14)17-15(21)6-8-19-18(17)23/h2-5,12H,6-11H2,1H3,(H,19,23)/t12-/m1/s1
InChIKey	InChI	1.03	XRGIYTXHLNRAGY-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C[C@H](CCn2c3CCNC(=O)c3c4ccccc24)CC1=O
SMILES	CACTVS	3.385	CN1C[CH](CCn2c3CCNC(=O)c3c4ccccc24)CC1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C[C@@H](CC1=O)CCn2c3ccccc3c4c2CCNC4=O
SMILES	OpenEye OEToolkits	2.0.7	CN1CC(CC1=O)CCn2c3ccccc3c4c2CCNC4=O

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon