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BioLiP

PDB CCD ID: Y5Z
Number of entries in BioLiP: 2
Chemical formula: C27 H31 F N6 O9
InChI: InChI=1S/C27H31FN6O9/c28-16-13-14(3-1-2-11-34-12-10-17-22(34)24(39)33-27(29)32-17)4-5-15(16)23(38)31-19(26(42)43)6-8-20(35)30-18(25(40)41)7-9-21(36)37/h4-5,10,12-13,18-19H,1-3,6-9,11H2,(H,30,35)(H,31,38)(H,36,37)(H,40,41)(H,42,43)(H3,29,32,33,39)/t18-,19-/m0/s1
InChIKey: HMMICCIWWRSKPK-OALUTQOASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2ccn(CCCCc3ccc(c(F)c3)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)c2C(=O)N1
ACDLabs 12.01O=C(O)C(CCC(=O)O)NC(=O)CCC(NC(=O)c1ccc(cc1F)CCCCn1ccc2N=C(N)NC(=O)c21)C(=O)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
CACTVS 3.385NC1=Nc2ccn(CCCCc3ccc(c(F)c3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)c2C(=O)N1
Name:N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-gamma-glutamyl-L-glutamic 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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