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BioLiP

PDB CCD ID: A1L23
Number of entries in BioLiP: 6
Chemical formula: C17 H18 Cl N7 O7
InChI: InChI=1S/C17H18ClN7O7/c18-7-5-6(13(28)21-9(15(30)31)3-4-10(26)27)1-2-8(7)22-17(32)23-11-12(19)24-16(20)25-14(11)29/h1-2,5,9H,3-4H2,(H,21,28)(H,26,27)(H,30,31)(H2,22,23,32)(H5,19,20,24,25,29)/t9-/m0/s1
InChIKey: BJAUZBHLYBAGGA-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=NC(=C(NC(=O)Nc2ccc(cc2Cl)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=O)N1)N
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(=O)NC(CCC(=O)O)C(=O)O)Cl)NC(=O)NC2=C(N=C(NC2=O)N)N
CACTVS 3.385NC1=NC(=C(NC(=O)Nc2ccc(cc2Cl)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1)N
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)Cl)NC(=O)NC2=C(N=C(NC2=O)N)N
Name:(2~{S})-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-5-yl]carbamoylamino]-3-chloranyl-phenyl]carbonylamino]pentanedioic acid
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).
  • 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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