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BioLiP

PDB CCD ID: A1BDS
Number of entries in BioLiP: 4
Chemical formula: C29 H48 N8 O4
InChI: InChI=1S/C29H48N8O4/c30-12-8-15-32-13-6-7-14-33-18-11-27(39)34-16-4-1-5-17-35-29(41)25(20-26(31)38)37-28(40)19-22-21-36-24-10-3-2-9-23(22)24/h2-3,9-10,21,25,32-33,36H,1,4-8,11-20,30H2,(H2,31,38)(H,34,39)(H,35,41)(H,37,40)/t25-/m1/s1
InChIKey: ILUCYJIKJBTHOD-RUZDIDTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[CH](CC(N)=O)NC(=O)Cc1c[nH]c2ccccc12
ACDLabs 14.52NCCCNCCCCNCCC(=O)NCCCCCNC(=O)C(CC(N)=O)NC(=O)Cc1c[NH]c2ccccc21
CACTVS 3.385NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@@H](CC(N)=O)NC(=O)Cc1c[nH]c2ccccc12
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)c(c[nH]2)CC(=O)N[C@H](CC(=O)N)C(=O)NCCCCCNC(=O)CCNCCCCNCCCN
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)c(c[nH]2)CC(=O)NC(CC(=O)N)C(=O)NCCCCCNC(=O)CCNCCCCNCCCN
Name:N~1~-{5-[(N-{4-[(3-aminopropyl)amino]butyl}-beta-alanyl)amino]pentyl}-N~2~-[(1H-indol-3-yl)acetyl]-D-aspartamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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