BioLiP

PDB

BioLiP

PDB CCD ID:

A1I15

Number of entries in BioLiP:

Chemical formula:

C16 H23 N5 O7

InChI:

InChI=1S/C16H23N5O7/c17-16(18)19-6-2-4-9(14(26)21-10(7-22)15(27)28)20-13(25)8-3-1-5-11(23)12(8)24/h1,3,5,9-10,22-24H,2,4,6-7H2,(H,20,25)(H,21,26)(H,27,28)(H4,17,18,19)/t9-,10-/m0/s1

InChIKey:

LXNCWECCTQQXPQ-UWVGGRQHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)NCCC[CH](NC(=O)c1cccc(O)c1O)C(=O)N[CH](CO)C(O)=O
CACTVS 3.385	NC(=N)NCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CO)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)O
OpenEye OEToolkits 2.0.7	[H]/N=C(\N)/NCCC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)c1cccc(c1O)O

Name:

(2~{S})-2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-5-carbamimidamido-pentanoyl]amino]-3-oxidanyl-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).