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BioLiP

PDB CCD ID: 19M
Number of entries in BioLiP: 1
Chemical formula: C27 H26 N8 O6
InChI: InChI=1S/C27H26N8O6/c28-27-34-22-21(25(39)35-27)29-13-19(32-22)23(37)30-14-20(36)31-17(11-15-7-3-1-4-8-15)24(38)33-18(26(40)41)12-16-9-5-2-6-10-16/h1-10,13,17-18H,11-12,14H2,(H,30,37)(H,31,36)(H,33,38)(H,40,41)(H3,28,32,34,35,39)/t17-,18-/m0/s1
InChIKey: ANWDLDKKFUMOHP-ROUUACIJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)N[CH](Cc3ccccc3)C(=O)N[CH](Cc4ccccc4)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n3)NC(=NC4=O)N
CACTVS 3.370NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n3)NC(=NC4=O)N
Name:(2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid
ChEMBL: CHEMBL2314130
ZINC: ZINC000095598375
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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