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BioLiP

PDB CCD ID: GY8
Number of entries in BioLiP: 1
Chemical formula: C24 H21 Cl2 N5 O4
InChI: InChI=1S/C24H21Cl2N5O4/c25-15-10-27-11-16(26)18(15)24(35)31-7-3-6-17(31)21-29-19(20(32)23(34)30-21)22(33)28-14-8-12-4-1-2-5-13(12)9-14/h1-2,4-5,10-11,14,17,32H,3,6-9H2,(H,28,33)(H,29,30,34)/t17-/m0/s1
InChIKey: NJMRSWDIFAMYDM-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)c3c(Cl)cncc3Cl)C(=O)NC4Cc5ccccc5C4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CC(C2)NC(=O)C3=C(C(=O)NC(=N3)[C@@H]4CCCN4C(=O)c5c(cncc5Cl)Cl)O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CC(C2)NC(=O)C3=C(C(=O)NC(=N3)C4CCCN4C(=O)c5c(cncc5Cl)Cl)O
CACTVS 3.385OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(Cl)cncc3Cl)C(=O)NC4Cc5ccccc5C4
ACDLabs 12.01c1(Cl)cncc(c1C(N5CCCC5C=4NC(C(O)=C(C(=O)NC2Cc3c(C2)cccc3)N=4)=O)=O)Cl
Name:2-[(2S)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropy rimidine-4-carboxamide;
SRI-29928
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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