BioLiP

PDB

BioLiP

PDB CCD ID:

RA8

Number of entries in BioLiP:

Chemical formula:

C23 H38 N6 O4 S

InChI:

InChI=1S/C23H38N6O4S/c1-17(2)15-19(28-34(32,33)16-18-9-4-3-5-10-18)22(31)29-14-8-11-20(29)21(30)26-12-6-7-13-27-23(24)25/h3-5,9-10,17,19-20,28H,6-8,11-16H2,1-2H3,(H,26,30)(H4,24,25,27)/t19-,20-/m0/s1

InChIKey:

DSVCYWOHJLRGMK-PMACEKPBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCCCCNC(N)=N
OpenEye OEToolkits 1.7.5	CC(C)CC(C(=O)N1CCCC1C(=O)NCCCCNC(=N)N)NS(=O)(=O)Cc2ccccc2
ACDLabs 12.01	O=C(NCCCCNC(=[N@H])N)C2N(C(=O)C(NS(=O)(=O)Cc1ccccc1)CC(C)C)CCC2
CACTVS 3.385	CC(C)C[C@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCCCCNC(N)=N
OpenEye OEToolkits 1.7.5	[H]/N=C(/N)\NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NS(=O)(=O)Cc2ccccc2

Name:

N-(BENZYLSULFONYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)-L-PROLINAMIDE;
1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLYLAMINO)BUTANE

DrugBank:

DB04772

ZINC:

ZINC000016051709

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).