SEQ2FUN

BioLiP

PDB CCD ID: GY6
Number of entries in BioLiP: 3
Chemical formula: C24 H22 Cl2 N4 O4
InChI: 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: AEFIMSPWYSLTJK-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)c4c(cccc4Cl)Cl)O
CACTVS 3.385OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(Cl)cccc3Cl)C(=O)NCCc4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)c4c(cccc4Cl)Cl)O
CACTVS 3.385OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)c3c(Cl)cccc3Cl)C(=O)NCCc4ccccc4
ACDLabs 12.01C2(=NC(C(=O)NCCc1ccccc1)=C(O)C(N2)=O)C3CCCN3C(c4c(cccc4Cl)Cl)=O
Name:2-[(2S)-1-(2,6-dichlorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).