BioLiP

PDB

BioLiP

PDB CCD ID:

A1CL3

Number of entries in BioLiP:

Chemical formula:

C42 H45 Cl2 N5 O5

InChI:

InChI=1S/C42H45Cl2N5O5/c1-22-16-28-20-34(42(51)52)47(13-15-53-8)38(28)33(17-22)48-21-25(4)49-39-31(11-12-32(43)36(39)35-26(5)45-46(7)27(35)6)30(40(49)41(48)50)10-9-14-54-29-18-23(2)37(44)24(3)19-29/h11-12,16-20,25H,9-10,13-15,21H2,1-8H3,(H,51,52)/t25-/m1/s1

InChIKey:

ULTJCNHXGCJYCH-RUZDIDTESA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCn1c(cc2cc(C)cc(N3C[C@@H](C)n4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)c12)C(O)=O
OpenEye OEToolkits 3.1.0.0	Cc1cc2cc(n(c2c(c1)N3C[C@H](n4c5c(ccc(c5c6c(nn(c6C)C)C)Cl)c(c4C3=O)CCCOc7cc(c(c(c7)C)Cl)C)C)CCOC)C(=O)O
OpenEye OEToolkits 3.1.0.0	Cc1cc2cc(n(c2c(c1)N3CC(n4c5c(ccc(c5c6c(nn(c6C)C)C)Cl)c(c4C3=O)CCCOc7cc(c(c(c7)C)Cl)C)C)CCOC)C(=O)O
ACDLabs 14.52	Cc1nn(C)c(C)c1c1c(Cl)ccc2c1n1C(C)CN(c3cc(C)cc4cc(C(=O)O)n(CCOC)c43)C(=O)c1c2CCCOc1cc(C)c(Cl)c(C)c1
CACTVS 3.385	COCCn1c(cc2cc(C)cc(N3C[CH](C)n4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)c12)C(O)=O

Name:

7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-(2-methoxyethyl)-5-methyl-1H-indole-2-carboxylic acid

ChEMBL:

CHEMBL5805561

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).