BioLiP

PDB

BioLiP

PDB CCD ID:

7YF

Number of entries in BioLiP:

Chemical formula:

C13 H20 N6 O4

InChI:

InChI=1S/C13H20N6O4/c14-13(15)16-5-1-2-8(7-20)18-11(22)6-17-12(23)9-3-4-10(21)19-9/h3-4,7-9H,1-2,5-6H2,(H,17,23)(H,18,22)(H,19,21)(H4,14,15,16)/t8-,9+/m0/s1

InChIKey:

WUOPPCVXHFRAOP-DTWKUNHWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)NCCC[CH](NC(=O)CNC(=O)[CH]1NC(=O)C=C1)C=O
OpenEye OEToolkits 2.0.6	C1=CC(=O)NC1C(=O)NCC(=O)NC(CCCNC(=N)N)C=O
OpenEye OEToolkits 2.0.6	[H]/N=C(/N)\NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@H]1C=CC(=O)N1
CACTVS 3.385	NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@@H]1NC(=O)C=C1)C=O

Name:

(2R)-N-[2-[[(2S)-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-1,2-dihydropyrrole-2-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).