BioLiP

PDB

BioLiP

PDB CCD ID:

DRS

Number of entries in BioLiP:

Chemical formula:

C19 H26 N2 O5

InChI:

InChI=1S/C19H26N2O5/c1-12(2)17-18(23)20-15(19(24)25)11-13-6-8-14(9-7-13)26-10-4-3-5-16(22)21-17/h6-9,12,15,17H,3-5,10-11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1

InChIKey:

RRAAROKJUVKWAF-RDJZCZTQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(cc2)OCCCCC(=O)N1)C(=O)O
OpenEye OEToolkits 1.5.0	CC(C)C1C(=O)NC(Cc2ccc(cc2)OCCCCC(=O)N1)C(=O)O
CACTVS 3.341	CC(C)[CH]1NC(=O)CCCCOc2ccc(C[CH](NC1=O)C(O)=O)cc2
ACDLabs 10.04	O=C(O)C2NC(=O)C(NC(=O)CCCCOc1ccc(cc1)C2)C(C)C
CACTVS 3.341	CC(C)[C@@H]1NC(=O)CCCCOc2ccc(C[C@H](NC1=O)C(O)=O)cc2

Name:

(9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid

DrugBank:

DB07679

ZINC:

ZINC000016052655

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).