BioLiP

PDB

BioLiP

PDB CCD ID:

UYI

Number of entries in BioLiP:

Chemical formula:

C31 H42 N6 O3

InChI:

InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1

InChIKey:

VQPFSIRUEPQQPP-MXBOTTGLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)N(C)C(=O)[C@]1(CCCN(C1)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)Cc4ccccc4
OpenEye OEToolkits 2.0.7	CC(C)(C(=O)N[C@H](Cc1c[nH]c2c1cccc2)C(=O)N3CCC[C@](C3)(Cc4ccccc4)C(=O)N(C)N(C)C)N
CACTVS 3.385	CN(C)N(C)C(=O)[C]1(CCCN(C1)C(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)Cc4ccccc4
OpenEye OEToolkits 2.0.7	CC(C)(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)N3CCCC(C3)(Cc4ccccc4)C(=O)N(C)N(C)C)N

Name:

2-azanyl-N-[(2R)-1-[(3R)-3-[dimethylamino(methyl)carbamoyl]-3-(phenylmethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-methyl-propanamide

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).