PDB Chemical Component C1D

Ideal Model

Chemical Description

Name 1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL
Formula C20 H30 Cl F2 N7 O
Formal charge 0
Molecular weight 457.948 g/mol
Component type NON-POLYMER

Chemical features

Atom count 61
Chiral atom count 4
Chiral atoms C19 C30 C35 C37
Bond count 63
Aromatic bond count 6

Chemical Identifiers

Systematic name (ACDLabs) (2S)-1-[2-({[(2R,3S,6R)-6-amino-2-methylpiperidin-3-yl]methyl}amino)ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1,2-dihydropyrazin-2-ol
Systematic name (OpenEye OEToolkits) 1-[2-[(6-amino-2-methyl-piperidin-3-yl)methylamino]ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-yl-ethyl)amino]-2H-pyrazin-2-ol

Chemical Descriptors

Stereo SMILES (CACTVS) C[C@H]1N[C@@H](N)CC[C@H]1CNCCN2[C@@H](O)C(=NC=C2Cl)NCC(F)(F)c3ccccn3
SMILES (CACTVS) C[CH]1N[CH](N)CC[CH]1CNCCN2[CH](O)C(=NC=C2Cl)NCC(F)(F)c3ccccn3
Stereo SMILES (OpenEye) CC1C(CCC(N1)N)CNCCN2C(C(=NC=C2Cl)NCC(c3ccccn3)(F)F)O
InChI descriptor InChI=1/C20H30ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,29,31H,5-6,8-10,12,24H2,1H3,(H,27,28)/t13?,14?,17-,19?/m1/s1/f/h28H
InChIKey descriptor MQHPMJMCBRFLML-AURXRGBQDQ

Status Information

Last modified 2008-10-14
Created 2005-07-27
Release status REL
Model PDB code 2BXU
Processing site EBI