BioLiP

PDB

BioLiP

PDB CCD ID:

DSI

Number of entries in BioLiP:

Chemical formula:

C22 H19 N3 O4

InChI:

InChI=1S/C22H19N3O4/c1-11-10-25(21(27)15-7-12-5-3-4-6-14(12)23-15)17-9-18(26)20-13(19(11)17)8-16(24-20)22(28)29-2/h3-9,11,23-24,26H,10H2,1-2H3/t11-/m1/s1

InChIKey:

SVXVQSGKGYZESS-LLVKDONJSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(OC)c2nc1c(O)cc3c(c1c2)C(CN3C(=O)c5cc4ccccc4n5)C
CACTVS 3.341	COC(=O)c1[nH]c2c(O)cc3N(C[CH](C)c3c2c1)C(=O)c4[nH]c5ccccc5c4
OpenEye OEToolkits 1.5.0	CC1CN(c2c1c3cc([nH]c3c(c2)O)C(=O)OC)C(=O)c4cc5ccccc5[nH]4
OpenEye OEToolkits 1.5.0	C[C@@H]1CN(c2c1c3cc([nH]c3c(c2)O)C(=O)OC)C(=O)c4cc5ccccc5[nH]4
CACTVS 3.341	COC(=O)c1[nH]c2c(O)cc3N(C[C@@H](C)c3c2c1)C(=O)c4[nH]c5ccccc5c4

Name:

4-HYDROXY-6-(1H-INDOLE-2-CARBONYL)-8-METHYL-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER;
(+)DUOCARMYCIN SA-INDOLE

ZINC:

ZINC000006468329

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).