BioLiP

PDB

BioLiP

PDB CCD ID:

UB6

Number of entries in BioLiP:

Chemical formula:

C27 H32 N6 O3 S

InChI:

InChI=1S/C27H32N6O3S/c1-5-21(34)30-17-7-6-8-18(17)31-25(35)24-23-22-19(9-10-28-26(22)37-24)33(27(36)32-23)20-13-29-16(11-14(2)3)12-15(20)4/h9-10,12-14,17-18H,5-8,11H2,1-4H3,(H,30,34)(H,31,35)(H,32,36)/t17-,18+/m0/s1

InChIKey:

KBWVWXCEDLZVBM-ZWKOTPCHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N[C@H]1CCC[C@H]1NC(=O)c2c3c4c(ccnc4s2)N(C(=O)N3)c5cnc(cc5C)CC(C)C
OpenEye OEToolkits 2.0.7	CCC(=O)NC1CCCC1NC(=O)c2c3c4c(ccnc4s2)N(C(=O)N3)c5cnc(cc5C)CC(C)C
ACDLabs 12.01	CCC(=O)NC1CCCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(CC(C)C)cc1C
CACTVS 3.385	CCC(=O)N[C@H]1CCC[C@H]1NC(=O)c2sc3nccc4N(C(=O)Nc2c34)c5cnc(CC(C)C)cc5C
CACTVS 3.385	CCC(=O)N[CH]1CCC[CH]1NC(=O)c2sc3nccc4N(C(=O)Nc2c34)c5cnc(CC(C)C)cc5C

Name:

(5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-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).