BioLiP

PDB

BioLiP

PDB CCD ID:

1P2

Number of entries in BioLiP:

Chemical formula:

C54 H62 N22 O10

InChI:

InChI=1S/C54H62N22O10/c1-69-19-29-11-35(69)47(79)57-17-27(55)9-43(77)65-41-25-75(7)45(67-41)53(85)64-34-16-40(74(6)24-34)52(84)62-32-14-38(72(4)22-32)50(82)60-30-12-36(70(2)20-30)48(80)58-18-28(56)10-44(78)66-42-26-76(8)46(68-42)54(86)63-33-15-39(73(5)23-33)51(83)61-31-13-37(49(81)59-29)71(3)21-31/h11-16,19-28H,9-10,17-18,55-56H2,1-8H3,(H,57,79)(H,58,80)(H,59,81)(H,60,82)(H,61,83)(H,62,84)(H,63,86)(H,64,85)(H,65,77)(H,66,78)/t27-,28-/m1/s1

InChIKey:

KELPAVUCWDTHOZ-VSGBNLITSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cn1cc2NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5nc(NC(=O)C[CH](N)CNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8cc(NC(=O)c9nc(NC(=O)C[CH](N)CNC(=O)c1c2)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C
ACDLabs 12.01	O=C8Nc1cc(n(c1)C)C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)NCC(N)CC(=O)Nc4nc(n(c4)C)C(=O)Nc5cc(n(c5)C)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)NCC(N)CC(=O)Nc9nc8n(c9)C
OpenEye OEToolkits 1.7.0	Cn1cc2cc1C(=O)NCC(CC(=O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)C)C(=O)Nc6cc(n(c6)C)C(=O)NCC(CC(=O)Nc7cn(c(n7)C(=O)Nc8cc(n(c8)C)C(=O)Nc9cc(n(c9)C)C(=O)N2)C)N)C)N
CACTVS 3.370	Cn1cc2NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5nc(NC(=O)C[C@@H](N)CNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8cc(NC(=O)c9nc(NC(=O)C[C@@H](N)CNC(=O)c1c2)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C
OpenEye OEToolkits 1.7.0	Cn1cc2cc1C(=O)NC[C@@H](CC(=O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)C)C(=O)Nc6cc(n(c6)C)C(=O)NC[C@@H](CC(=O)Nc7cn(c(n7)C(=O)Nc8cc(n(c8)C)C(=O)Nc9cc(n(c9)C)C(=O)N2)C)N)C)N

Name:

(23R,52R)-23,52-diamino-5,11,17,28,34,40,46,57-octamethyl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,60,64-icosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~16,19~.1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexaconta-1(58),4(66),6,10(65),12,16(64),18,27(63),29,33(62),35,39(61),41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32,38,44,50,55-decone