BioLiP

PDB

BioLiP

PDB CCD ID:

RKJ

Number of entries in BioLiP:

Chemical formula:

C14 H21 N3 O2

InChI:

InChI=1S/C14H21N3O2/c1-4-17-6-9-5-10-12-11(8(2)15-19-12)13(18)14(9,7-17)16(10)3/h9-10,13,18H,4-7H2,1-3H3/t9-,10-,13+,14+/m0/s1

InChIKey:

BZPBUUKNGNRKPU-DUBDDPSESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCN1C[C@@H]2C[C@H]3c4c(c(no4)C)[C@H]([C@]2(C1)N3C)O
CACTVS 3.385	CCN1C[CH]2C[CH]3N(C)[C]2(C1)[CH](O)c4c(C)noc34
CACTVS 3.385	CCN1C[C@@H]2C[C@@H]3N(C)[C@@]2(C1)[C@H](O)c4c(C)noc34
OpenEye OEToolkits 2.0.6	CCN1CC2CC3c4c(c(no4)C)C(C2(C1)N3C)O
ACDLabs 12.01	N1(C3c4onc(C)c4C(C12C(CN(C2)CC)C3)O)C

Name:

(4R,4aS,7aS,9S)-6-ethyl-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol

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).