BioLiP

PDB

BioLiP

PDB CCD ID:

S6N

Number of entries in BioLiP:

Chemical formula:

C15 H18 N4 O3

InChI:

InChI=1S/C15H18N4O3/c1-15(2)5-3-9(14(21)22)7-19(15)13(20)11-10-4-6-16-12(10)18-8-17-11/h4,6,8-9H,3,5,7H2,1-2H3,(H,21,22)(H,16,17,18)/t9-/m0/s1

InChIKey:

LHAVLCJMCJXCKW-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CCC(CN1C(=O)c2c3cc[nH]c3ncn2)C(=O)O)C
CACTVS 3.385	CC1(C)CC[C@@H](CN1C(=O)c2ncnc3[nH]ccc23)C(O)=O
ACDLabs 12.01	O=C(c1ncnc2[NH]ccc21)N1CC(CCC1(C)C)C(=O)O
CACTVS 3.385	CC1(C)CC[CH](CN1C(=O)c2ncnc3[nH]ccc23)C(O)=O
OpenEye OEToolkits 2.0.7	CC1(CC[C@@H](CN1C(=O)c2c3cc[nH]c3ncn2)C(=O)O)C

Name:

(3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid

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).