BioLiP

PDB

BioLiP

PDB CCD ID:

A1AAL

Number of entries in BioLiP:

Chemical formula:

C27 H27 N3 O6

InChI:

InChI=1S/C27H27N3O6/c1-3-30-24-23(25(31)29-27(30)33)22-18-10-5-7-12-20(18)35-14-8-13-34-19-11-6-4-9-17(19)15-36-26(32)21(22)16(2)28-24/h4-7,9-12,22,28H,3,8,13-15H2,1-2H3,(H,29,31,33)/t22-/m1/s1

InChIKey:

RGIXLJBDKWVKHS-JOCHJYFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1C(=O)NC(=O)C2=C1NC(=C3[C@H]2c4ccccc4OCCCOc5ccccc5COC3=O)C
CACTVS 3.385	CCN1C(=O)NC(=O)C2=C1NC(=C3[CH]2c4ccccc4OCCCOc5ccccc5COC3=O)C
ACDLabs 12.01	O=C1OCc2ccccc2OCCCOc2ccccc2C2C1=C(C)NC=1N(CC)C(=O)NC(=O)C=12
OpenEye OEToolkits 2.0.7	CCN1C2=C(C3c4ccccc4OCCCOc5ccccc5COC(=O)C3=C(N2)C)C(=O)NC1=O
OpenEye OEToolkits 2.0.7	CCN1C2=C([C@@H]3c4ccccc4OCCCOc5ccccc5COC(=O)C3=C(N2)C)C(=O)NC1=O

Name:

(4bS)-1-ethyl-21-methyl-4b,11,12,22-tetrahydro-2H,10H,18H-dibenzo[13',14':6',7'][1,5,9]trioxacyclotetradecino[12',11':4,5]pyrido[2,3-d]pyrimidine-2,4,20(1H,3H)-trione

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).