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

RBB

Summary

Name:	[(2R)-6,6-dimethyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
Formula:	C18 H20 N4 O3
Formal charge:	0
Formula weight:	340.376 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(2R)-6,6-dimethyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
OpenEye OEToolkits	2.0.7	2-[(2~{R})-6,6-dimethyl-4-(9~{H}-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(=O)CC1CN(CC(C)(C)O1)c1ncnc2[NH]c3ccccc3c21
InChI	InChI	1.06	InChI=1S/C18H20N4O3/c1-18(2)9-22(8-11(25-18)7-14(23)24)17-15-12-5-3-4-6-13(12)21-16(15)19-10-20-17/h3-6,10-11H,7-9H2,1-2H3,(H,23,24)(H,19,20,21)/t11-/m1/s1
InChIKey	InChI	1.06	RSIOYFDJMJLVBY-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)CN(C[C@@H](CC(O)=O)O1)c2ncnc3[nH]c4ccccc4c23
SMILES	CACTVS	3.385	CC1(C)CN(C[CH](CC(O)=O)O1)c2ncnc3[nH]c4ccccc4c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CN(C[C@H](O1)CC(=O)O)c2c3c4ccccc4[nH]c3ncn2)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(CN(CC(O1)CC(=O)O)c2c3c4ccccc4[nH]c3ncn2)C

225946

PDB entries from 2024-10-09

PDB statistics

PDBj update info

Contact PDBj

numon