BioLiP

PDB

BioLiP

PDB CCD ID:

IRD

Number of entries in BioLiP:

Chemical formula:

C21 H22 N4 O

InChI:

InChI=1S/C21H22N4O/c1-3-21(2,26)10-9-13-7-8-16-15(11-13)18-17(24-16)6-4-5-14-12-23-20(22)25-19(14)18/h7-8,11-12,24,26H,3-6H2,1-2H3,(H2,22,23,25)/t21-/m0/s1

InChIKey:

ALQLTPNCVCECNJ-NRFANRHFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@](C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1
OpenEye OEToolkits 2.0.7	CCC(C)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O
CACTVS 3.385	CC[C](C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1
OpenEye OEToolkits 2.0.7	CC[C@@](C)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O

Name:

(3~{S})-1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-methyl-pent-1-yn-3-ol

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).