SEQ2FUN

BioLiP

PDB CCD ID: HW8
Number of entries in BioLiP: 8
Chemical formula: C21 H30 N4 O
InChI: InChI=1S/C21H30N4O/c1-16-11-19(25-21(22)12-16)13-17-14-23-15-20(17)26-10-6-2-3-7-18-8-4-5-9-24-18/h4-5,8-9,11-12,17,20,23H,2-3,6-7,10,13-15H2,1H3,(H2,22,25)/t17-,20+/m1/s1
InChIKey: CSFKTRORRCGDRY-XLIONFOSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCCc3ccccn3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CC2CNCC2OCCCCCc3ccccn3
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCCc3ccccn3
ACDLabs 12.01O(CCCCCc1ncccc1)C2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc3ccccn3)c1
Name:4-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine
ZINC: ZINC000095921092
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).