BioLiP

PDB

BioLiP

PDB CCD ID:

YPB

Number of entries in BioLiP:

Chemical formula:

C27 H27 N3 O6

InChI:

InChI=1S/C27H27N3O6/c1-4-30-24-23(25(31)29-27(30)33)22-18-10-9-15(2)13-20(18)35-12-11-34-19-8-6-5-7-17(19)14-36-26(32)21(22)16(3)28-24/h5-10,13,22,28H,4,11-12,14H2,1-3H3,(H,29,31,33)/t22-/m1/s1

InChIKey:

ILMBIUFRDHNTSS-JOCHJYFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN1C2=C([C@@H]3c4ccc(cc4OCCOc5ccccc5COC(=O)C3=C(N2)C)C)C(=O)NC1=O
CACTVS 3.385	CCN1C(=O)NC(=O)C2=C1NC(=C3[C@H]2c4ccc(C)cc4OCCOc5ccccc5COC3=O)C
CACTVS 3.385	CCN1C(=O)NC(=O)C2=C1NC(=C3[CH]2c4ccc(C)cc4OCCOc5ccccc5COC3=O)C
OpenEye OEToolkits 2.0.7	CCN1C2=C(C3c4ccc(cc4OCCOc5ccccc5COC(=O)C3=C(N2)C)C)C(=O)NC1=O
ACDLabs 12.01	Cc1ccc2c(OCCOc3ccccc3COC(=O)C3=C(C)NC=4N(CC)C(=O)NC(=O)C=4C32)c1

Name:

(4bS)-1-ethyl-7,20-dimethyl-4b,10,11,21-tetrahydro-2H,17H-dibenzo[12',13':5',6'][1,4,8]trioxacyclotridecino[11',10':4,5]pyrido[2,3-d]pyrimidine-2,4,19(1H,3H)-trione;
JJ-II-363A

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).