BioLiP

PDB

BioLiP

PDB CCD ID:

A1BS6

Number of entries in BioLiP:

Chemical formula:

C14 H16 Cl N3 O4

InChI:

InChI=1S/C14H16ClN3O4/c15-9-4-11-12(22-7-21-11)5-10(9)17-14(20)18-3-1-2-8(6-18)13(16)19/h4-5,8H,1-3,6-7H2,(H2,16,19)(H,17,20)/t8-/m0/s1

InChIKey:

HMYUUXJXRPXXLY-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c(c(cc2c1OCO2)Cl)NC(=O)N3CCC[C@@H](C3)C(=O)N
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Nc2cc3OCOc3cc2Cl
ACDLabs 14.52	NC(=O)C1CCCN(C1)C(=O)Nc1cc2OCOc2cc1Cl
OpenEye OEToolkits 3.1.0.0	c1c(c(cc2c1OCO2)Cl)NC(=O)N3CCCC(C3)C(=O)N
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Nc2cc3OCOc3cc2Cl

Name:

(3S)-N~1~-(6-chloro-2H-1,3-benzodioxol-5-yl)piperidine-1,3-dicarboxamide

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).