BioLiP

PDB

BioLiP

PDB CCD ID:

A1CRY

Number of entries in BioLiP:

Chemical formula:

C57 H66 Cl N13 O6

InChI:

InChI=1S/C57H66ClN13O6/c1-4-50(74)70-28-27-69(34-41(70)15-19-59)53-42-18-22-68(47-10-6-8-38-7-5-9-45(58)51(38)47)35-46(42)61-57(62-53)77-30-29-65-23-25-67(26-24-65)56(76)39-16-20-66(21-17-39)33-37-11-13-40(14-12-37)71-54(63-64-55(71)52(60)75)44-31-43(36(2)3)48(72)32-49(44)73/h5-14,31-32,36,39,41,72-73H,4,15-18,20-30,33-35H2,1-3H3,(H2,60,75)/t41-/m0/s1

InChIKey:

NDQUNBVBLOTAMF-RWYGWLOXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N1CCN(C[C@@H]1CC#N)c2nc(OCCN3CCN(CC3)C(=O)C4CCN(CC4)Cc5ccc(cc5)n6c(nnc6c7cc(C(C)C)c(O)cc7O)C(N)=O)nc8CN(CCc28)c9cccc%10cccc(Cl)c9%10
OpenEye OEToolkits 3.1.0.0	CCC(=O)N1CCN(CC1CC#N)c2c3c(nc(n2)OCCN4CCN(CC4)C(=O)C5CCN(CC5)Cc6ccc(cc6)n7c(nnc7C(=O)N)c8cc(c(cc8O)O)C(C)C)CN(CC3)c9cccc1c9c(ccc1)Cl
OpenEye OEToolkits 3.1.0.0	CCC(=O)N1CCN(C[C@@H]1CC#N)c2c3c(nc(n2)OCCN4CCN(CC4)C(=O)C5CCN(CC5)Cc6ccc(cc6)n7c(nnc7C(=O)N)c8cc(c(cc8O)O)C(C)C)CN(CC3)c9cccc1c9c(ccc1)Cl
CACTVS 3.385	CCC(=O)N1CCN(C[CH]1CC#N)c2nc(OCCN3CCN(CC3)C(=O)C4CCN(CC4)Cc5ccc(cc5)n6c(nnc6c7cc(C(C)C)c(O)cc7O)C(N)=O)nc8CN(CCc28)c9cccc%10cccc(Cl)c9%10
ACDLabs 14.52	CC(C)c1cc(c(O)cc1O)c1nnc(C(N)=O)n1c1ccc(cc1)CN1CCC(CC1)C(=O)N1CCN(CCOc2nc3CN(CCc3c(n2)N2CC(CC#N)N(CC2)C(=O)CC)c2cccc3cccc(Cl)c32)CC1

Name:

(5M)-4-{4-[(4-{4-[2-({7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-propanoylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl}oxy)ethyl]piperazine-1-carbonyl}piperidin-1-yl)methyl]phenyl}-5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-carboxamide;
RNK07311

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).