BioLiP

PDB

BioLiP

PDB CCD ID:

7KV

Number of entries in BioLiP:

Chemical formula:

C16 H21 N5 O

InChI:

InChI=1S/C16H21N5O/c1-2-14(22)20-7-4-11-5-8-21(13(11)9-20)16-12-3-6-17-15(12)18-10-19-16/h3,6,10-11,13H,2,4-5,7-9H2,1H3,(H,17,18,19)/t11-,13-/m0/s1

InChIKey:

ZXWSRKWKYQKIOB-AAEUAGOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N1CC[CH]2CCN([CH]2C1)c3ncnc4[nH]ccc34
ACDLabs 12.01	n2c1ncnc(c1cc2)N3CCC4C3CN(C(=O)CC)CC4
OpenEye OEToolkits 2.0.6	CCC(=O)N1CCC2CCN(C2C1)c3c4cc[nH]c4ncn3
CACTVS 3.385	CCC(=O)N1CC[C@H]2CCN([C@H]2C1)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.6	CCC(=O)N1CC[C@H]2CCN([C@H]2C1)c3c4cc[nH]c4ncn3

Name:

1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-6H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one

ZINC:

ZINC000584905483

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).