BioLiP

PDB

BioLiP

PDB CCD ID:

FH9

Number of entries in BioLiP:

Chemical formula:

C21 H40 N4 O4

InChI:

InChI=1S/C21H40N4O4/c1-15(2)11-13-23-19(26)18(14-16-8-4-3-5-9-16)25-21(29)24-17(20(27)28)10-6-7-12-22/h15-18H,3-14,22H2,1-2H3,(H,23,26)(H,27,28)(H2,24,25,29)/t17-,18+/m0/s1

InChIKey:

PNONBGCPQRQQBB-ZWKOTPCHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)CCNC(=O)[CH](CC1CCCCC1)NC(=O)N[CH](CCCCN)C(O)=O
OpenEye OEToolkits 1.7.6	CC(C)CCNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O
OpenEye OEToolkits 1.7.6	CC(C)CCNC(=O)C(CC1CCCCC1)NC(=O)NC(CCCCN)C(=O)O
CACTVS 3.385	CC(C)CCNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(O)=O

Name:

(2S)-6-azanyl-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid

ChEMBL:

CHEMBL3577332

ZINC:

ZINC000230520268

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).