SEQ2FUN

BioLiP

PDB CCD ID: C4I
Number of entries in BioLiP: 1
Chemical formula: C40 H43 N5 O2
InChI: InChI=1S/C40H43N5O2/c46-39(42-24-9-23-41-38-33-14-3-5-16-36(33)43-37-17-6-4-15-34(37)38)31-12-8-25-45(27-31)26-28-19-21-30(22-20-28)40(47)44-35-18-7-11-29-10-1-2-13-32(29)35/h1-3,5,7,10-11,13-14,16,18-22,31H,4,6,8-9,12,15,17,23-27H2,(H,41,43)(H,42,46)(H,44,47)/t31-/m0/s1
InChIKey: YUEGXFMZPDSPEB-HKBQPEDESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(NCCCNc1c2CCCCc2nc3ccccc13)[CH]4CCCN(C4)Cc5ccc(cc5)C(=O)Nc6cccc7ccccc67
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2NC(=O)c3ccc(cc3)CN4CCCC(C4)C(=O)NCCCNc5c6ccccc6nc7c5CCCC7
CACTVS 3.385O=C(NCCCNc1c2CCCCc2nc3ccccc13)[C@H]4CCCN(C4)Cc5ccc(cc5)C(=O)Nc6cccc7ccccc67
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2NC(=O)c3ccc(cc3)CN4CCC[C@@H](C4)C(=O)NCCCNc5c6ccccc6nc7c5CCCC7
Name:(3~{S})-1-[[4-(naphthalen-1-ylcarbamoyl)phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide
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).