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

GY6

Summary

Name:	2-[(2S)-1-(2,6-dichlorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
Formula:	C24 H22 Cl2 N4 O4
Formal charge:	0
Formula weight:	501.362 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(2S)-1-(2,6-dichlorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits	2.0.6	2-[(2~{S})-1-[2,6-bis(chloranyl)phenyl]carbonylpyrrolidin-2-yl]-5-oxidanyl-6-oxidanylidene-~{N}-(2-phenylethyl)-1~{H}-pyrimidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(=NC(C(=O)NCCc1ccccc1)=C(O)C(N2)=O)C3CCCN3C(c4c(cccc4Cl)Cl)=O
InChI	InChI	1.03	InChI=1S/C24H22Cl2N4O4/c25-15-8-4-9-16(26)18(15)24(34)30-13-5-10-17(30)21-28-19(20(31)23(33)29-21)22(32)27-12-11-14-6-2-1-3-7-14/h1-4,6-9,17,31H,5,10-13H2,(H,27,32)(H,28,29,33)/t17-/m0/s1
InChIKey	InChI	1.03	AEFIMSPWYSLTJK-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(Cl)cccc3Cl)C(=O)NCCc4ccccc4
SMILES	CACTVS	3.385	OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)c3c(Cl)cccc3Cl)C(=O)NCCc4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)c4c(cccc4Cl)Cl)O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)c4c(cccc4Cl)Cl)O

223166

PDB entries from 2024-07-31

PDB statistics

PDBj update info

Contact PDBj

numon