BioLiP

PDB

BioLiP

PDB CCD ID:

H0E

Number of entries in BioLiP:

Chemical formula:

C24 H29 N3 O4 S

InChI:

InChI=1S/C24H29N3O4S/c1-24(2)15-25-23-22(28)20-13-19(10-11-21(20)26(23)16-24)32(29,30)27-12-6-7-17(27)14-31-18-8-4-3-5-9-18/h3-5,8-11,13,17,22,28H,6-7,12,14-16H2,1-2H3/t17-,22-/m0/s1

InChIKey:

RPXBZVLBDLIKLZ-JTSKRJEESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1(CN=C2[C@H](c3cc(ccc3N2C1)S(=O)(=O)[N@@]4CCC[C@H]4COc5ccccc5)O)C
CACTVS 3.341	CC1(C)CN=C2[C@@H](O)c3cc(ccc3N2C1)[S](=O)(=O)N4CCC[C@H]4COc5ccccc5
CACTVS 3.341	CC1(C)CN=C2[CH](O)c3cc(ccc3N2C1)[S](=O)(=O)N4CCC[CH]4COc5ccccc5
OpenEye OEToolkits 1.5.0	CC1(CN=C2C(c3cc(ccc3N2C1)S(=O)(=O)N4CCCC4COc5ccccc5)O)C
ACDLabs 10.04	O=S(=O)(c3ccc2N1C(=NCC(C)(C)C1)C(O)c2c3)N5C(COc4ccccc4)CCC5

Name:

(10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol

ZINC:

ZINC000058631815

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).