BioLiP

PDB

BioLiP

PDB CCD ID:

06H

Number of entries in BioLiP:

Chemical formula:

C25 H32 N4 O3

InChI:

InChI=1S/C25H32N4O3/c1-14-19-7-6-10-28(5)24(32)15(2)27-18-11-16(8-9-17(18)23(26)31)29(19)20-12-25(3,4)13-21(30)22(14)20/h8-9,11,15,27H,6-7,10,12-13H2,1-5H3,(H2,26,31)/t15-/m0/s1

InChIKey:

QPCQIBFESZKAHD-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)N[C@H](C(=O)N(CCC2)C)C)C(=O)N
OpenEye OEToolkits 1.7.0	Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)NC(C(=O)N(CCC2)C)C)C(=O)N
CACTVS 3.370	C[C@@H]1Nc2cc(ccc2C(N)=O)n3c(CCCN(C)C1=O)c(C)c4C(=O)CC(C)(C)Cc34
CACTVS 3.370	C[CH]1Nc2cc(ccc2C(N)=O)n3c(CCCN(C)C1=O)c(C)c4C(=O)CC(C)(C)Cc34

Name:

(6S)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide

ChEMBL:

CHEMBL1738704

ZINC:

ZINC000066156800

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).