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BioLiP

PDB CCD ID: KNX
Number of entries in BioLiP: 3
Chemical formula: C27 H36 Cl2 N8 O5
InChI: InChI=1S/C27H36Cl2N8O5/c28-17-5-4-15-14(9-32-10-16(15)20(17)29)3-1-2-7-36(8-6-18(30)27(40)41)11-19-22(38)23(39)26(42-19)37-13-35-21-24(31)33-12-34-25(21)37/h4-5,12-14,18-19,22-23,26,32,38-39H,1-3,6-11,30H2,(H,40,41)(H2,31,33,34)/t14-,18-,19+,22+,23+,26+/m0/s1
InChIKey: VHXBLPZYVDYOPX-STPVDRQBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(N)CCN(CCCCC1CNCc2c1ccc(Cl)c2Cl)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
OpenEye OEToolkits 2.0.7c1cc(c(c2c1C(CNC2)CCCCN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)Cl)Cl
CACTVS 3.385N[CH](CCN(CCCC[CH]1CNCc2c(Cl)c(Cl)ccc12)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(c2c1[C@H](CNC2)CCCCN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)Cl)Cl
CACTVS 3.385N[C@@H](CCN(CCCC[C@H]1CNCc2c(Cl)c(Cl)ccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O
Name:5'-([(3S)-3-amino-3-carboxypropyl]{4-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]butyl}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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