BioLiP

PDB

BioLiP

PDB CCD ID:

HCE

Number of entries in BioLiP:

Chemical formula:

C16 H24 N6 O3 S

InChI:

InChI=1S/C16H24N6O3S/c17-11(16(24)25)1-2-26-7-10-5-22(6-12(10)23)4-9-3-19-14-13(9)20-8-21-15(14)18/h3,8,10-12,19,23H,1-2,4-7,17H2,(H,24,25)(H2,18,20,21)/t10-,11+,12+/m1/s1

InChIKey:

DQWJHDQQDUJDLQ-WOPDTQHZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CSCCC(C(=O)O)N
OpenEye OEToolkits 1.7.6	c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@H](C3)O)CSCC[C@@H](C(=O)O)N
CACTVS 3.370	N[CH](CCSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23)C(O)=O
CACTVS 3.370	N[C@@H](CCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23)C(O)=O
ACDLabs 12.01	O=C(O)C(N)CCSCC3CN(Cc2cnc1c2ncnc1N)CC3O

Name:

{(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}-L-methionine;
homocysteine-DADMe-Immucillin-A

ZINC:

ZINC000095920642

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).