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BioLiP

PDB CCD ID: Q2P
Number of entries in BioLiP: 2
Chemical formula: C25 H33 Cl N8 O5
InChI: InChI=1S/C25H33ClN8O5/c26-16-3-1-2-14(6-16)7-33-9-15(10-33)8-32(5-4-17(27)25(37)38)11-18-20(35)21(36)24(39-18)34-13-31-19-22(28)29-12-30-23(19)34/h1-3,6,12-13,15,17-18,20-21,24,35-36H,4-5,7-11,27H2,(H,37,38)(H2,28,29,30)/t17-,18+,20+,21+,24+/m0/s1
InChIKey: XCVJSTZYHUNTCU-XCPBYIKRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H](CCN(CC1CN(C1)Cc2cccc(Cl)c2)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O
ACDLabs 12.01c2nc1n(cnc1c(N)n2)C5C(C(O)C(CN(CC3CN(C3)Cc4cccc(c4)Cl)CCC(C(O)=O)N)O5)O
CACTVS 3.385N[CH](CCN(CC1CN(C1)Cc2cccc(Cl)c2)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CN2CC(C2)CN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CN2CC(C2)CN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
Name:5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine
ChEMBL: CHEMBL4637676
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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