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BioLiP

PDB CCD ID: 2D5
Number of entries in BioLiP: 2
Chemical formula: C23 H29 N7 O4 S
InChI: InChI=1S/C23H29N7O4S/c24-20-17-21(28-11-27-20)30(12-29-17)23-19(32)18(31)16(34-23)10-35-7-3-6-25-22(33)15-8-13-4-1-2-5-14(13)9-26-15/h1-2,4-5,11-12,15-16,18-19,23,26,31-32H,3,6-10H2,(H,25,33)(H2,24,27,28)/t15-,16-,18-,19-,23-/m1/s1
InChIKey: HMZSUDMWDJASBZ-AXKRAVOISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CC(NC2)C(=O)NCCCSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
ACDLabs 12.01O=C(NCCCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C5NCc4ccccc4C5
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C[C@@H](NC2)C(=O)NCCCSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=O)[C@H]4Cc5ccccc5CN4)[C@@H](O)[C@H]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCNC(=O)[CH]4Cc5ccccc5CN4)[CH](O)[CH]3O
Name:5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]amino}propyl)-5'-thioadenosine
ZINC: ZINC000212413478
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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