BioLiP

PDB

BioLiP

PDB CCD ID:

A1BSX

Number of entries in BioLiP:

Chemical formula:

C14 H15 Cl N4 O2

InChI:

InChI=1S/C14H15ClN4O2/c15-11-3-8(4-12-10(11)5-17-18-12)6-19-7-9(14(16)21)1-2-13(19)20/h3-5,9H,1-2,6-7H2,(H2,16,21)(H,17,18)/t9-/m0/s1

InChIKey:

BDECSFSJDRQDHY-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c(cc(c2c1n[nH]c2)Cl)CN3C[C@H](CCC3=O)C(=O)N
CACTVS 3.385	NC(=O)[CH]1CCC(=O)N(C1)Cc2cc(Cl)c3c[nH]nc3c2
CACTVS 3.385	NC(=O)[C@H]1CCC(=O)N(C1)Cc2cc(Cl)c3c[nH]nc3c2
OpenEye OEToolkits 3.1.0.0	c1c(cc(c2c1n[nH]c2)Cl)CN3CC(CCC3=O)C(=O)N
ACDLabs 14.52	NC(=O)C1CCC(=O)N(C1)Cc1cc(Cl)c2c[NH]nc2c1

Name:

(3S)-1-[(4-chloro-2H-indazol-6-yl)methyl]-6-oxopiperidine-3-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).