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BioLiP

PDB CCD ID: 6D1
Number of entries in BioLiP: 3
Chemical formula: C16 H24 Cl N7 O5
InChI: InChI=1S/C16H24ClN7O5/c17-2-4-23(3-1-8(18)16(27)28)5-9-11(25)12(26)15(29-9)24-7-22-10-13(19)20-6-21-14(10)24/h6-9,11-12,15,25-26H,1-5,18H2,(H,27,28)(H2,19,20,21)/t8-,9+,11+,12+,15+/m0/s1
InChIKey: HTQOMKNFDALONB-OPYVMVOTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](CCN(CCCl)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC[C@@H](C(=O)O)N)CCCl)O)O)N
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)O)N)CCCl)O)O)N
ACDLabs 12.01NC(C(=O)O)CCN(CCCl)CC1OC(C(O)C1O)n2cnc3c2ncnc3N
CACTVS 3.385N[C@@H](CCN(CCCl)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
Name:5'-{[(3S)-3-amino-3-carboxypropyl](2-chloroethyl)amino}-5'-deoxyadenosine
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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