BioLiP

PDB

BioLiP

PDB CCD ID:

RND

Number of entries in BioLiP:

Chemical formula:

C25 H29 N5 O

InChI:

InChI=1S/C25H29N5O/c26-22(13-17-14-27-23-7-3-1-5-20(17)23)25(31)29-19-9-11-30(12-10-19)16-18-15-28-24-8-4-2-6-21(18)24/h1-8,14-15,19,22,27-28H,9-13,16,26H2,(H,29,31)/t22-/m0/s1

InChIKey:

YLGBZXMOCLUOKZ-QFIPXVFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccccc45
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cccc5)N
ACDLabs 12.01	O=C(NC3CCN(Cc1cnc2ccccc12)CC3)C(N)Cc5c4ccccc4nc5
CACTVS 3.385	N[CH](Cc1c[nH]c2ccccc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccccc45
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cccc5)N

Name:

N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-L-tryptophanamide

ChEMBL:

CHEMBL4172691

ZINC:

ZINC000098209370

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).