BioLiP

PDB

BioLiP

PDB CCD ID:

MRQ

Number of entries in BioLiP:

Chemical formula:

C30 H38 N8 O5 S

InChI:

InChI=1S/C30H38N8O5S/c31-28(41)25-19-44-18-21-7-2-1-6-20(21)15-37(16-23-9-5-13-43-23)17-27(40)38-12-4-8-22(38)14-26(39)35-24(29(42)36-25)10-3-11-34-30(32)33/h1-2,4-9,12-13,24-25H,3,10-11,14-19H2,(H2,31,41)(H,35,39)(H,36,42)(H4,32,33,34)/t24-,25-/m0/s1

InChIKey:

JGEVKUBHQRCGEE-DQEYMECFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)NCCC[CH]1NC(=O)Cc2cccn2C(=O)CN(Cc3occc3)Cc4ccccc4CSC[CH](NC1=O)C(N)=O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CN(CC(=O)n3cccc3CC(=O)NC(C(=O)NC(CSC2)C(=O)N)CCCNC(=N)N)Cc4ccco4
CACTVS 3.385	NC(=N)NCCC[C@@H]1NC(=O)Cc2cccn2C(=O)CN(Cc3occc3)Cc4ccccc4CSC[C@H](NC1=O)C(N)=O
OpenEye OEToolkits 2.0.7	[H]/N=C(/N)\NCCC[C@H]1C(=O)N[C@@H](CSCc2ccccc2CN(CC(=O)n3cccc3CC(=O)N1)Cc4ccco4)C(=O)N

Name:

(14S,17R)-14-(3-carbamimidamidopropyl)-3-(furan-2-ylmethyl)-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide;
macrocycle N14-PR4-A;
(14S,17R)-3-(2-furylmethyl)-14-(3-guanidinopropyl)-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),7,9,21,23-pentaene-17-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).