SEQ2FUN

BioLiP

PDB CCD ID: A1B0D
Number of entries in BioLiP: 1
Chemical formula: C32 H29 Cl N6 O2
InChI: InChI=1S/C32H29ClN6O2/c33-28-17-21(7-9-24(28)22-5-2-1-3-6-22)19-35-16-12-30(40)37-13-4-14-38-32-26-11-15-36-20-27(26)25-10-8-23(31(34)41)18-29(25)39-32/h1-3,5-11,13,15,17-18,20,35H,4,12,14,16,19H2,(H2,34,41)(H,38,39)/b37-13+
InChIKey: YLLAGTCXVHAWOY-WMJGVATBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)/N=C/CCNc3c4ccncc4c5ccc(cc5n3)C(=O)N
ACDLabs 14.52Clc1cc(ccc1c1ccccc1)CNCCC(=O)/N=C/CCNc1nc2cc(ccc2c2cnccc12)C(N)=O
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)N=CCCNc3c4ccncc4c5ccc(cc5n3)C(=O)N
CACTVS 3.385NC(=O)c1ccc2c(c1)nc(NCCC=NC(=O)CCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25
Name:5-{[(3E)-3-({(E)-N-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-beta-alanyl}imino)propyl]amino}benzo[c][2,6]naphthyridine-8-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).