BioLiP

PDB

BioLiP

PDB CCD ID:

H28

Number of entries in BioLiP:

Chemical formula:

C23 H18 Cl2 F N3 O2

InChI:

InChI=1S/C23H18Cl2FN3O2/c24-12-6-7-14-16(8-12)28-22(31)23(14)19(13-2-1-3-15(25)20(13)26)18-17(9-27-21(18)30)29(23)10-11-4-5-11/h1-3,6-9,11,17-19H,4-5,10H2,(H,28,31)/t17-,18+,19-,23+/m0/s1

InChIKey:

ZWMAKFAKGSTVDL-QPXQOZNCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1c(Cl)cccc1[CH]2[CH]3[CH](C=NC3=O)N(CC4CC4)[C]25C(=O)Nc6cc(Cl)ccc56
CACTVS 3.385	Fc1c(Cl)cccc1[C@H]2[C@H]3[C@H](C=NC3=O)N(CC4CC4)[C@@]25C(=O)Nc6cc(Cl)ccc56
OpenEye OEToolkits 2.0.6	c1cc(c(c(c1)Cl)F)[C@H]2[C@H]3[C@H](C=NC3=O)N([C@]24c5ccc(cc5NC4=O)Cl)CC6CC6
OpenEye OEToolkits 2.0.6	c1cc(c(c(c1)Cl)F)C2C3C(C=NC3=O)N(C24c5ccc(cc5NC4=O)Cl)CC6CC6

Name:

(3~{S},3'~{R},3'~{a}~{S},6'~{a}~{R})-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-(cyclopropylmethyl)spiro[1~{H}-indole-3,2'-3~{a},6~{a}-dihydro-3~{H}-pyrrolo[3,4-b]pyrrole]-2,4'-dione

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).