SEQ2FUN

BioLiP

PDB CCD ID: A1CHO
Number of entries in BioLiP: 1
Chemical formula: C24 H27 N5 O3
InChI: InChI=1S/C24H27N5O3/c25-21-4-3-16-9-15(6-8-30)14(10-19(16)28-21)1-2-17-11-20(23(32)22(17)31)29-7-5-18-12-26-13-27-24(18)29/h3-5,7,9-10,12-13,17,20,22-23,30-32H,1-2,6,8,11H2,(H2,25,28)/t17-,20+,22+,23-/m0/s1
InChIKey: XZLOKSDJSHSIIA-ZECSIRQKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc2cc(CCO)c(CC[CH]3C[CH]([CH](O)[CH]3O)n4ccc5cncnc45)cc2n1
CACTVS 3.385Nc1ccc2cc(CCO)c(CC[C@H]3C[C@H]([C@H](O)[C@@H]3O)n4ccc5cncnc45)cc2n1
OpenEye OEToolkits 3.1.0.0c1cc(nc2c1cc(c(c2)CC[C@H]3C[C@H]([C@@H]([C@@H]3O)O)n4ccc5c4ncnc5)CCO)N
ACDLabs 14.52Nc1nc2cc(CCC3CC(C(O)C3O)n3ccc4cncnc43)c(CCO)cc2cc1
OpenEye OEToolkits 3.1.0.0c1cc(nc2c1cc(c(c2)CCC3CC(C(C3O)O)n4ccc5c4ncnc5)CCO)N
Name:(1S,2R,3S,5R)-3-{2-[2-amino-6-(2-hydroxyethyl)quinolin-7-yl]ethyl}-5-(7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
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).