BioLiP

PDB

BioLiP

PDB CCD ID:

A1BDP

Number of entries in BioLiP:

Chemical formula:

C27 H24 N4 O8

InChI:

InChI=1S/C27H24N4O8/c1-11-12-6-4-7-15(39-26(37)25-29-8-5-9-30-25)16(12)20(32)17-13(11)10-14-19(31(2)3)21(33)18(24(28)36)23(35)27(14,38)22(17)34/h4-9,14,19,32-33,38H,10H2,1-3H3,(H2,28,36)/t14-,19-,27-/m0/s1

InChIKey:

DFIDZPZXUCCNPB-DCOBRAFBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)[C@H]1[C@@H]2Cc3c(C)c4cccc(OC(=O)c5ncccn5)c4c(O)c3C(=O)[C@]2(O)C(=O)C(=C1O)C(N)=O
OpenEye OEToolkits 3.1.0.0	Cc1c2cccc(c2c(c3c1CC4C(C(=C(C(=O)C4(C3=O)O)C(=O)N)O)N(C)C)O)OC(=O)c5ncccn5
OpenEye OEToolkits 3.1.0.0	Cc1c2cccc(c2c(c3c1C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)N(C)C)O)OC(=O)c5ncccn5
ACDLabs 14.52	NC(=O)C=1C(=O)C2(O)C(=O)c3c(O)c4c(OC(=O)c5ncccn5)cccc4c(C)c3CC2C(N(C)C)C=1O
CACTVS 3.385	CN(C)[CH]1[CH]2Cc3c(C)c4cccc(OC(=O)c5ncccn5)c4c(O)c3C(=O)[C]2(O)C(=O)C(=C1O)C(N)=O

Name:

(6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-8,10a,12-trihydroxy-5-methyl-10,11-dioxo-6,6a,7,10,10a,11-hexahydrotetracen-1-yl pyrimidine-2-carboxylate

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).