BioLiP

PDB

BioLiP

PDB CCD ID:

A1A1U

Number of entries in BioLiP:

Chemical formula:

C61 H75 Cl N10 O5 S

InChI:

InChI=1S/C61H75ClN10O5S/c1-38-54(78-37-63-38)43-17-15-41(16-18-43)48(35-69-27-29-77-30-28-69)64-56(74)52-32-45(73)34-70(52)58(76)55(60(2,3)4)71-36-49(66-67-71)42-13-11-39(12-14-42)33-68-25-21-40(22-26-68)44-19-20-46-51(31-44)72-50-10-8-9-47(62)53(50)57(75)65-59(72)61(46)23-6-5-7-24-61/h8-10,15-20,31,36-37,39-40,42,45,48,52,55,73H,5-7,11-14,21-30,32-35H2,1-4H3,(H,64,74)/t39-,42-,45-,48+,52+,55-/m1/s1

InChIKey:

BVUYRGJLEBFFDR-ORLXDOOTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(scn1)c2ccc(cc2)C(CN3CCOCC3)NC(=O)C4CC(CN4C(=O)C(C(C)(C)C)n5cc(nn5)C6CCC(CC6)CN7CCC(CC7)c8ccc9c(c8)N1c2cccc(c2C(=O)N=C1C91CCCCC1)Cl)O
CACTVS 3.385	Cc1ncsc1c2ccc(cc2)[CH](CN3CCOCC3)NC(=O)[CH]4C[CH](O)CN4C(=O)[CH](n5cc(nn5)[CH]6CC[CH](CC6)CN7CC[CH](CC7)c8ccc9c(c8)N%10c%11cccc(Cl)c%11C(=O)N=C%10C9%12CCCCC%12)C(C)(C)C
CACTVS 3.385	Cc1ncsc1c2ccc(cc2)[C@H](CN3CCOCC3)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](n5cc(nn5)[C@@H]6CC[C@H](CC6)CN7CC[C@H](CC7)c8ccc9c(c8)N%10c%11cccc(Cl)c%11C(=O)N=C%10C9%12CCCCC%12)C(C)(C)C
OpenEye OEToolkits 2.0.7	Cc1c(scn1)c2ccc(cc2)[C@H](CN3CCOCC3)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](C(C)(C)C)n5cc(nn5)C6CCC(CC6)CN7CCC(CC7)c8ccc9c(c8)N1c2cccc(c2C(=O)N=C1C91CCCCC1)Cl)O
ACDLabs 12.01	Clc1cccc2c1C(=O)N=C1N2c2cc(ccc2C21CCCCC2)C1CCN(CC1)CC1CCC(CC1)c1cn(nn1)C(C(=O)N1CC(O)CC1C(=O)NC(CN1CCOCC1)c1ccc(cc1)c1scnc1C)C(C)(C)C

Name:

(4R)-1-[(2S)-2-{4-[(1S,4S)-4-({4-[(12'S)-4'-chloro-5'-oxo-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-10'-yl]piperidin-1-yl}methyl)cyclohexyl]-1H-1,2,3-triazol-1-yl}-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-(morpholin-4-yl)ethyl]-L-prolinamide

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).