SEQ2FUN

BioLiP

PDB CCD ID: LVR
Number of entries in BioLiP: 0
Chemical formula: C22 H30 N5 O8 P
InChI: InChI=1S/C22H30N5O8P/c23-5-8-26-15-1-2-16(20-19(15)21(30)13-3-6-25-11-14(13)22(20)31)27-10-9-24-7-4-17(28)18(29)12-35-36(32,33)34/h1-3,6,11,17-18,24,26-29H,4-5,7-10,12,23H2,(H2,32,33,34)/t17-,18-/m0/s1
InChIKey: BJAOHGRBCOQHHR-ROUUACIJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c2c(c1NCCN)C(=O)c3ccncc3C2=O)NCCNCC[C@@H]([C@H](COP(=O)(O)O)O)O
CACTVS 3.385NCCNc1ccc(NCCNCC[C@H](O)[C@@H](O)CO[P](O)(O)=O)c2C(=O)c3cnccc3C(=O)c12
ACDLabs 12.01O=P(O)(O)OCC(O)C(O)CCNCCNc1ccc(NCCN)c2c1C(=O)c1cnccc1C2=O
CACTVS 3.385NCCNc1ccc(NCCNCC[CH](O)[CH](O)CO[P](O)(O)=O)c2C(=O)c3cnccc3C(=O)c12
OpenEye OEToolkits 2.0.7c1cc(c2c(c1NCCN)C(=O)c3ccncc3C2=O)NCCNCCC(C(COP(=O)(O)O)O)O
Name:1-{[2-({6-[(2-aminoethyl)amino]-5,10-dioxo-5,10-dihydrobenzo[g]isoquinolin-9-yl}amino)ethyl]amino}-1,2-dideoxy-5-O-(dihydroxyphosphanyl)-L-threo-pentitol
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).