BioLiP

PDB

BioLiP

PDB CCD ID:

HY9

Number of entries in BioLiP:

Chemical formula:

C17 H30 N4 O6

InChI:

InChI=1S/C17H30N4O6/c1-11(16(25)20-27)18-17(26)14(19-12(2)22)7-8-21(10-15(23)24)9-13-5-3-4-6-13/h11,13-14,27H,3-10H2,1-2H3,(H,18,26)(H,19,22)(H,20,25)(H,23,24)/t11-,14+/m1/s1

InChIKey:

CZUXSTKXXAXBTE-RISCZKNCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C(=O)NO)NC(=O)C(CCN(CC1CCCC1)CC(=O)O)NC(=O)C
OpenEye OEToolkits 2.0.7	C[C@H](C(=O)NO)NC(=O)[C@H](CCN(CC1CCCC1)CC(=O)O)NC(=O)C
CACTVS 3.385	C[C@@H](NC(=O)[C@H](CCN(CC1CCCC1)CC(O)=O)NC(C)=O)C(=O)NO
CACTVS 3.385	C[CH](NC(=O)[CH](CCN(CC1CCCC1)CC(O)=O)NC(C)=O)C(=O)NO

Name:

2-[[(3S)-3-acetamido-4-[[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(cyclopentylmethyl)amino]ethanoic 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).