SEQ2FUN

BioLiP

PDB CCD ID: I36
Number of entries in BioLiP: 1
Chemical formula: C15 H28 N6 O6
InChI: InChI=1S/C15H28N6O6/c1-7(15(26)27)20-14(25)10(4-2-3-8(16)12(18)23)21-11(22)6-5-9(17)13(19)24/h7-10H,2-6,16-17H2,1H3,(H2,18,23)(H2,19,24)(H,20,25)(H,21,22)(H,26,27)/t7-,8-,9-,10+/m1/s1
InChIKey: CJJCRMCFCZMAJA-KYXWUPHJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(=O)O)NC(=O)C(CCCC(C(=O)N)N)NC(=O)CCC(C(=O)N)N
CACTVS 3.385C[CH](NC(=O)[CH](CCC[CH](N)C(N)=O)NC(=O)CC[CH](N)C(N)=O)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H](C(=O)O)NC(=O)[C@H](CCC[C@H](C(=O)N)N)NC(=O)CC[C@H](C(=O)N)N
CACTVS 3.385C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(N)=O)NC(=O)CC[C@@H](N)C(N)=O)C(O)=O
Name:(2~{R})-2-[[(2~{S},6~{R})-6,7-bis(azanyl)-2-[[(4~{R})-4,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-7-oxidanylidene-heptanoyl]amino]propanoic acid
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).