BioLiP

PDB

BioLiP

PDB CCD ID:

80P

Number of entries in BioLiP:

Chemical formula:

C28 H32 F3 N3 O7

InChI:

InChI=1S/C28H32F3N3O7/c1-3-34(4-2)21-14-9-11-8-13-18(16(35)10-12(15-6-5-7-33-15)20(13)28(29,30)31)22(36)17(11)24(38)27(14,41)25(39)19(23(21)37)26(32)40/h10-11,14-15,21,33,35,37-38,41H,3-9H2,1-2H3,(H2,32,40)/t11-,14-,15-,21-,27-/m0/s1

InChIKey:

IDWTZCZXXFOLNV-DOYYSQEVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN(CC)C1C2CC3Cc4c(c(cc(c4C(F)(F)F)C5CCCN5)O)C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O
CACTVS 3.385	CCN(CC)[CH]1[CH]2C[CH]3Cc4c(c(O)cc([CH]5CCCN5)c4C(F)(F)F)C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O
OpenEye OEToolkits 2.0.7	CCN(CC)[C@H]1[C@@H]2C[C@@H]3Cc4c(c(cc(c4C(F)(F)F)[C@@H]5CCCN5)O)C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O
CACTVS 3.385	CCN(CC)[C@H]1[C@@H]2C[C@@H]3Cc4c(c(O)cc([C@@H]5CCCN5)c4C(F)(F)F)C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O
ACDLabs 12.01	NC(=O)C=1C(=O)C2(O)C(O)=C3C(=O)c4c(CC3CC2C(N(CC)CC)C=1O)c(c(cc4O)C1CCCN1)C(F)(F)F

Name:

(4S,4aS,5aR,12aS)-4-(diethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide;
TP-6076

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).