SEQ2FUN

BioLiP

PDB CCD ID: GRD
Number of entries in BioLiP: 1
Chemical formula: C27 H38 N8 O5
InChI: InChI=1S/C27H38N8O5/c1-4-19(22(36)26(38)29-11-8-12-35-16-32-21-23(28)30-15-31-24(21)35)33-25(37)20(13-17(2)3)34-27(39)40-14-18-9-6-5-7-10-18/h5-7,9-10,15-17,19-20,22,36H,4,8,11-14H2,1-3H3,(H,29,38)(H,33,37)(H,34,39)(H2,28,30,31)/t19-,20-,22-/m0/s1
InChIKey: JADHYPXMRTWESB-ONTIZHBOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)NCCCn2cnc3c(N)ncnc23
CACTVS 3.341CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)NCCCn2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CCC(C(C(=O)NCCCn1cnc2c1ncnc2N)O)NC(=O)C(CC(C)C)NC(=O)OCc3ccccc3
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)NC(CC)C(O)C(=O)NCCCn2c3ncnc(c3nc2)N)CC(C)C
OpenEye OEToolkits 1.5.0CC[C@@H]([C@@H](C(=O)NCCCn1cnc2c1ncnc2N)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3
Name:benzyl (S)-1-((2S,3S)-1-(3-(6-amino-9H-purin-9-yl)propylamino)-2-hydroxy-1-oxopentan-3-ylamino)-4-methyl-1-oxopentan-2-ylcarbamate
ZINC: ZINC000038970689
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).