BioLiP

PDB

BioLiP

PDB CCD ID:

A1IKL

Number of entries in BioLiP:

Chemical formula:

C27 H32 N4 O3

InChI:

InChI=1S/C27H32N4O3/c1-18-14-25(32)30-23-16-21-15-20(26(23)29-18)6-3-2-4-11-31-12-5-7-19-8-9-22(17-24(19)31)34-13-10-28-27(21)33/h3,6,8-9,15-18,29H,2,4-5,7,10-14H2,1H3,(H,28,33)(H,30,32)/b6-3+/t18-/m1/s1

InChIKey:

PCIIZMBREXLKGH-HNSSHINMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CC(=O)Nc2cc3cc(c2N1)C=CCCCN4CCCc5c4cc(cc5)OCCNC3=O
OpenEye OEToolkits 2.0.7	C[C@@H]1CC(=O)Nc2cc3cc(c2N1)/C=C/CCCN4CCCc5c4cc(cc5)OCCNC3=O
CACTVS 3.385	C[CH]1CC(=O)Nc2cc3cc(C=CCCC[N]4CCCc5ccc(OCCNC3=O)cc45)c2N1
CACTVS 3.385	C[C@@H]1CC(=O)Nc2cc3cc(/C=C/CCC[N@]4CCCc5ccc(OCCNC3=O)cc45)c2N1

Name:

(R,E)-2-methyl-1,2,3,5,10,11,17,18,21,22-decahydro-4H,16H,20H-13,15-etheno-7,25-(metheno)[1,4]diazepino[2,3-h]pyrido[1,2-p][1]oxa[4,16]diazacyclononadecine-4,8(9H)-dione

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).