BioLiP

PDB

BioLiP

PDB CCD ID:

A1EQV

Number of entries in BioLiP:

Chemical formula:

C26 H30 N6 O3

InChI:

InChI=1S/C26H30N6O3/c1-26(2,27)25(35)31-22(11-16-13-28-20-9-5-3-7-18(16)20)24(34)32-23(30-15-33)12-17-14-29-21-10-6-4-8-19(17)21/h3-10,13-15,22-23,28-29H,11-12,27H2,1-2H3,(H,30,33)(H,31,35)(H,32,34)/t22-,23-/m1/s1

InChIKey:

UJVDJAPJQWZRFR-DHIUTWEWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(N)C(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)N[CH](Cc3c[nH]c4ccccc34)NC=O
CACTVS 3.385	CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc3c[nH]c4ccccc34)NC=O
OpenEye OEToolkits 2.0.7	CC(C)(C(=O)N[C@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@H](Cc3c[nH]c4c3cccc4)NC=O)N
OpenEye OEToolkits 2.0.7	CC(C)(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(Cc3c[nH]c4c3cccc4)NC=O)N

Name:

Macimorelin;
2-azanyl-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-methyl-propanamide

ChEMBL:

CHEMBL278623

DrugBank:

DB13074

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).