BioLiP

PDB

BioLiP

PDB CCD ID:

A1EQ9

Number of entries in BioLiP:

Chemical formula:

C30 H33 N5 O7

InChI:

InChI=1S/C30H33N5O7/c1-4-18-19-12-17(42-29(39)31-14-25(36)34-10-8-33(3)9-11-34)6-7-23(19)32-26-20(18)15-35-24(26)13-22-21(27(35)37)16-41-28(38)30(22,40)5-2/h6-7,12-13,40H,4-5,8-11,14-16H2,1-3H3,(H,31,39)/t30-/m0/s1

InChIKey:

VULZRDFNTXNECE-PMERELPUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)NCC(=O)N6CCN(C)CC6)cc15)[C](O)(CC)C(=O)OC4
CACTVS 3.385	CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)NCC(=O)N6CCN(C)CC6)cc15)[C@@](O)(CC)C(=O)OC4
OpenEye OEToolkits 2.0.7	CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)OC(=O)NCC(=O)N6CCN(CC6)C
OpenEye OEToolkits 2.0.7	CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC(=O)NCC(=O)N6CCN(CC6)C

Name:

(S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl (2-(4-methylpiperazin-1-yl)-2-oxoethyl)carbamate

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).