BioLiP

PDB

BioLiP

PDB CCD ID:

A1ISE

Number of entries in BioLiP:

Chemical formula:

C66 H82 Cl N9 O13 S

InChI:

InChI=1S/C66H82ClN9O13S/c1-38-14-13-16-52(86-10)66(84)33-51(87-63(83)71-66)39(2)59-65(7,89-59)53(32-55(79)74(8)48-29-43(28-38)30-50(85-9)56(48)67)88-62(82)45-24-18-41(19-25-45)26-27-75-35-46(72-73-75)15-11-12-17-54(78)70-58(64(4,5)6)61(81)76-36-47(77)31-49(76)60(80)68-34-42-20-22-44(23-21-42)57-40(3)69-37-90-57/h13-14,16,18-25,29-30,35,37,39,47,49,51-53,58-59,77,84H,11-12,15,17,26-28,31-34,36H2,1-10H3,(H,68,80)(H,70,78)(H,71,83)/b16-13+,38-14+/t39-,47-,49+,51+,52-,53+,58+,59+,65+,66+/m1/s1

InChIKey:

DVEWGFCZXIGIAS-CIXJPGMKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[C@@H]1/C=C/C=C(C)/Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)c3ccc(CCn4cc(CCCCC(=O)N[C@@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C)nn4)cc3)[C@]8(C)O[C@H]8[C@H](C)[C@@H]9C[C@@]1(O)NC(=O)O9
OpenEye OEToolkits 2.0.7	Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCc4cn(nn4)CCc5ccc(cc5)C(=O)OC6CC(=O)N(c7cc(cc(c7Cl)OC)CC(=CC=CC(C8(CC(C(C9C6(O9)C)C)OC(=O)N8)O)OC)C)C)O
CACTVS 3.385	CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)c3ccc(CCn4cc(CCCCC(=O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C)nn4)cc3)[C]8(C)O[CH]8[CH](C)[CH]9C[C]1(O)NC(=O)O9
OpenEye OEToolkits 2.0.7	Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](C(C)(C)C)NC(=O)CCCCc4cn(nn4)CCc5ccc(cc5)C(=O)O[C@H]6CC(=O)N(c7cc(cc(c7Cl)OC)C/C(=C/C=C/[C@H]([C@]8(C[C@@H]([C@H]([C@H]9C6(O9)C)C)OC(=O)N8)O)OC)/C)C)O

Name:

N-[5-(1-{2-[4-({[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy}carbonyl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl)pentanoyl]-3-methyl-D-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-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).