BioLiP

PDB

BioLiP

PDB CCD ID:

M0D

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O2

InChI:

InChI=1S/C16H19N3O2/c17-15(21)8-19-7-14(20)12-6-9(19)5-11-10-3-1-2-4-13(10)18-16(11)12/h1-4,9,12,14,18,20H,5-8H2,(H2,17,21)/t9-,12+,14-/m0/s1

InChIKey:

XUAJXPXSOUOOHU-BHYNMZESSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)c3c([nH]2)C4CC(C3)N(CC4O)CC(=O)N
CACTVS 3.385	NC(=O)CN1C[CH](O)[CH]2C[CH]1Cc3c2[nH]c4ccccc34
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)c3c([nH]2)[C@@H]4C[C@H](C3)N(C[C@@H]4O)CC(=O)N
ACDLabs 12.01	N4(C1CC(c3c(C1)c2c(cccc2)n3)C(C4)O)CC(N)=O
CACTVS 3.385	NC(=O)CN1C[C@H](O)[C@H]2C[C@@H]1Cc3c2[nH]c4ccccc34

Name:

2-[(2R,5R,6S)-5-hydroxy-1,2,4,5,6,7-hexahydro-3H-2,6-methanoazocino[5,4-b]indol-3-yl]acetamide

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).