BioLiP

PDB

BioLiP

PDB CCD ID:

A1BKN

Number of entries in BioLiP:

Chemical formula:

C22 H23 N5 O3

InChI:

InChI=1S/C22H23N5O3/c28-20(18-3-1-2-17(26-18)14-4-5-14)25-12-22(30)7-9-27(13-22)21(29)16-10-15-6-8-23-19(15)24-11-16/h1-3,6,8,10-11,14,30H,4-5,7,9,12-13H2,(H,23,24)(H,25,28)/t22-/m0/s1

InChIKey:

VAZWTOOMLWLRPN-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(nc(c1)C(=O)NC[C@]2(CCN(C2)C(=O)c3cc4cc[nH]c4nc3)O)C5CC5
ACDLabs 14.52	OC1(CNC(=O)c2cccc(n2)C2CC2)CCN(C1)C(=O)c1cc2cc[NH]c2nc1
CACTVS 3.385	O[C]1(CCN(C1)C(=O)c2cnc3[nH]ccc3c2)CNC(=O)c4cccc(n4)C5CC5
OpenEye OEToolkits 3.1.0.0	c1cc(nc(c1)C(=O)NCC2(CCN(C2)C(=O)c3cc4cc[nH]c4nc3)O)C5CC5
CACTVS 3.385	O[C@@]1(CCN(C1)C(=O)c2cnc3[nH]ccc3c2)CNC(=O)c4cccc(n4)C5CC5

Name:

6-cyclopropyl-N-{[(3S)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide

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).