BioLiP

PDB

BioLiP

PDB CCD ID:

RGV

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 O2

InChI:

InChI=1S/C13H15N3O2/c1-15-11-2-8-5-16(7-17)6-13(8,15)12(18)10-4-14-3-9(10)11/h3-4,7-8,11,14H,2,5-6H2,1H3/t8-,11-,13+/m0/s1

InChIKey:

HQZKECRFEYSMAO-LJUAHTATSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1(=O)c4cncc4C3CC2C1(CN(C=O)C2)N3C
OpenEye OEToolkits 2.0.6	CN1C2CC3C1(CN(C3)C=O)C(=O)c4c2c[nH]c4
OpenEye OEToolkits 2.0.6	CN1[C@H]2C[C@@H]3[C@]1(CN(C3)C=O)C(=O)c4c2c[nH]c4
CACTVS 3.385	CN1[CH]2C[CH]3CN(C[C]13C(=O)c4c[nH]cc24)C=O
CACTVS 3.385	CN1[C@H]2C[C@H]3CN(C[C@@]13C(=O)c4c[nH]cc24)C=O

Name:

(3aS,8S,9aS)-10-methyl-4-oxo-1,4,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrole-2(3H)-carbaldehyde

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).