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

228

Summary

Name:	N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE
Formula:	C22 H24 N6 O3
Formal charge:	0
Formula weight:	420.464 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-D-prolinamide
OpenEye OEToolkits	1.5.0	(2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)pyrrolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCCc1ccc2OCOc2c1)C5N(c3nc(nc(c3)C)n4ccnc4)CCC5
SMILES_CANONICAL	CACTVS	3.341	Cc1cc(nc(n1)n2ccnc2)N3CCC[C@@H]3C(=O)NCCc4ccc5OCOc5c4
SMILES	CACTVS	3.341	Cc1cc(nc(n1)n2ccnc2)N3CCC[CH]3C(=O)NCCc4ccc5OCOc5c4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(nc(n1)n2ccnc2)N3CCC[C@@H]3C(=O)NCCc4ccc5c(c4)OCO5
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(nc(n1)n2ccnc2)N3CCCC3C(=O)NCCc4ccc5c(c4)OCO5
InChI	InChI	1.03	InChI=1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1
InChIKey	InChI	1.03	LBCGUKCXRVUULK-QGZVFWFLSA-N

222415

數據於2024-07-10公開中

PDB statistics

PDBj update info

Contact PDBj

numon