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

676

Summary

Name:	N-[(1S)-2-AMINO-1-PHENYLETHYL]-2-[(4S)-7-(2-FLUORO-4-PYRIDINYL)-1-OXO-1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZIN-4-YL]ACETAMIDE
Formula:	C22 H22 F N5 O2
Formal charge:	0
Formula weight:	407.441 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoropyridin-4-yl)-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide
OpenEye OEToolkits	1.7.6	N-[(1S)-2-azanyl-1-phenyl-ethyl]-2-[(4S)-7-(2-fluoranylpyridin-4-yl)-1-oxidanylidene-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc4nccc(c1cn2c(c1)C(=O)NCC2CC(=O)NC(c3ccccc3)CN)c4
InChI	InChI	1.03	InChI=1S/C22H22FN5O2/c23-20-9-15(6-7-25-20)16-8-19-22(30)26-12-17(28(19)13-16)10-21(29)27-18(11-24)14-4-2-1-3-5-14/h1-9,13,17-18H,10-12,24H2,(H,26,30)(H,27,29)/t17-,18+/m0/s1
InChIKey	InChI	1.03	MCZCAWWHZGEUFE-ZWKOTPCHSA-N
SMILES_CANONICAL	CACTVS	3.385	NC[C@@H](NC(=O)C[C@H]1CNC(=O)c2cc(cn12)c3ccnc(F)c3)c4ccccc4
SMILES	CACTVS	3.385	NC[CH](NC(=O)C[CH]1CNC(=O)c2cc(cn12)c3ccnc(F)c3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)[C@@H](CN)NC(=O)C[C@H]2CNC(=O)c3n2cc(c3)c4ccnc(c4)F
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C(CN)NC(=O)CC2CNC(=O)c3n2cc(c3)c4ccnc(c4)F

219140

PDB entries from 2024-05-01

PDB statistics

PDBj update info

Contact PDBj

numon