BioLiP

PDB

BioLiP

PDB CCD ID:

RDS

Number of entries in BioLiP:

Chemical formula:

C14 H16 Cl N3 O S

InChI:

InChI=1S/C14H16ClN3OS/c1-3-9(2)19-13-8-12(16)17-14(18-13)20-11-6-4-5-10(15)7-11/h4-9H,3H2,1-2H3,(H2,16,17,18)/t9-/m1/s1

InChIKey:

YBCXWCRIGXVZRG-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CCC(C)Oc1cc(nc(n1)Sc2cccc(c2)Cl)N
CACTVS 3.385	CC[C@@H](C)Oc1cc(N)nc(Sc2cccc(Cl)c2)n1
OpenEye OEToolkits 2.0.4	CC[C@@H](C)Oc1cc(nc(n1)Sc2cccc(c2)Cl)N
CACTVS 3.385	CC[CH](C)Oc1cc(N)nc(Sc2cccc(Cl)c2)n1

Name:

6-sec-Butoxy-2-[(3-chlorophenyl)sulfanyl]-4-pyrimidinamine

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).