BioLiP

PDB

BioLiP

PDB CCD ID:

4IL

Number of entries in BioLiP:

Chemical formula:

C27 H31 N3 O5

InChI:

InChI=1S/C27H31N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,34H,6-7,11-12H2,1-5H3/t19-,21-,27+/m0/s1

InChIKey:

PKXCLEPXRNTYPU-BKCZMFJTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2c(c1)n(CC=C(C)C)c3[C@H](C=C(C)C)N4C(=O)[C@@H]5CCCN5C(=O)[C@]4(O)C(=O)c23
OpenEye OEToolkits 2.0.7	CC(=CCn1c2cc(ccc2c3c1C(N4C(=O)C5CCCN5C(=O)C4(C3=O)O)C=C(C)C)OC)C
OpenEye OEToolkits 2.0.7	CC(=CCn1c2cc(ccc2c3c1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)[C@@]4(C3=O)O)C=C(C)C)OC)C
CACTVS 3.385	COc1ccc2c(c1)n(CC=C(C)C)c3[CH](C=C(C)C)N4C(=O)[CH]5CCCN5C(=O)[C]4(O)C(=O)c23

Name:

13-Oxofumitremorgin B;
(1R,12S,15S)-1-hydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-2,14,20-trione

ZINC:

ZINC000238730909

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).