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BioLiP

PDB CCD ID: 0Y2
Number of entries in BioLiP: 3
Chemical formula: C24 H29 N7 O5 S
InChI: InChI=1S/C24H29N7O5S/c25-15(24(34)35)6-8-30(7-5-13-10-37-17-4-2-1-3-14(13)17)9-16-19(32)20(33)23(36-16)31-12-29-18-21(26)27-11-28-22(18)31/h1-4,10-12,15-16,19-20,23,32-33H,5-9,25H2,(H,34,35)(H2,26,27,28)/t15-,16+,19+,20+,23+/m0/s1
InChIKey: FSMQALLDUCWVDV-PISIQOCNSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(N)CCN(CC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CCc4c5ccccc5sc4
CACTVS 3.370N[C@@H](CCN(CCc1csc2ccccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(cs2)CCN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(cs2)CCN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.370N[CH](CCN(CCc1csc2ccccc12)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O
Name:5'-{[(3S)-3-amino-3-carboxypropyl][2-(1-benzothiophen-3-yl)ethyl]amino}-5'-deoxyadenosine
ChEMBL: CHEMBL2018855
ZINC: ZINC000039470876
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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