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BioLiP Library

PDB CCD ID: ZV1
Number of entries in BioLiP: 2
Chemical formula: C23 H26 F N5 O6
InChI: InChI=1S/C23H26FN5O6/c24-15-12-13(5-6-14(15)20(32)26-17(22(34)35)7-8-18(30)31)4-2-1-3-10-29-11-9-16-19(29)21(33)28-23(25)27-16/h5-6,9,11-12,17H,1-4,7-8,10H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t17-/m1/s1
InChIKey: SPSKTOLBULFCQW-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2ccn(CCCCCc3ccc(c(F)c3)C(=O)N[C@H](CCC(O)=O)C(O)=O)c2C(=O)N1
OpenEye OEToolkits 2.0.7c1cc(c(cc1CCCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.385NC1=Nc2ccn(CCCCCc3ccc(c(F)c3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1
ACDLabs 12.01O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc1F)CCCCCn1ccc2N=C(N)NC(=O)c21
OpenEye OEToolkits 2.0.7c1cc(c(cc1CCCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)N[C@H](CCC(=O)O)C(=O)O
Name:N-{4-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]-2-fluorobenzoyl}-D-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)(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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