BioLiP

PDB

BioLiP

PDB CCD ID:

A1JHI

Number of entries in BioLiP:

Chemical formula:

C50 H63 N15 O4 S

InChI:

InChI=1S/C50H63N15O4S/c1-29(2)43(47(68)64-28-34(66)23-40(64)46(67)54-25-32-11-13-33-26-55-61(5)39(33)22-32)65-38-14-12-31(21-37(38)58-60-65)9-7-18-62-19-8-20-63(30(3)27-62)49-53-17-15-36(56-49)45-57-48(69-59-45)50(4)16-6-10-41-42(50)35(24-51)44(52)70-41/h11,13,15,17,22,26,29-31,34,40,43,66H,6-10,12,14,16,18-21,23,25,27-28,52H2,1-5H3,(H,54,67)/t30-,31?,34+,40+,43-,50+/m1/s1

InChIKey:

BLVMQMPRWNDEDM-PLLZFGPZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1CN(CCCN1c2nccc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C)CCC[C@H]6CCc7c(nnn7[C@@H](C(C)C)C(=O)N8C[C@@H](C[C@H]8C(=O)NCc9ccc1cnn(c1c9)C)O)C6
OpenEye OEToolkits 2.0.7	CC1CN(CCCN1c2nccc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C)CCCC6CCc7c(nnn7C(C(C)C)C(=O)N8CC(CC8C(=O)NCc9ccc1cnn(c1c9)C)O)C6
CACTVS 3.385	CC(C)[C@H](n1nnc2C[C@@H](CCCN3CCCN([C@@H](C)C3)c4nccc(n4)c5noc(n5)[C@@]6(C)CCCc7sc(N)c(C#N)c67)CCc12)C(=O)N8C[C@H](O)C[C@H]8C(=O)NCc9ccc%10cnn(C)c%10c9
CACTVS 3.385	CC(C)[CH](n1nnc2C[CH](CCCN3CCCN([CH](C)C3)c4nccc(n4)c5noc(n5)[C]6(C)CCCc7sc(N)c(C#N)c67)CCc12)C(=O)N8C[CH](O)C[CH]8C(=O)NCc9ccc%10cnn(C)c%10c9

Name:

(2~{S},4~{R})-1-[(2~{S})-2-[(5~{S})-5-[3-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]propyl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-3-methyl-butanoyl]-~{N}-[(1-methylindazol-6-yl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

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).