ISDA: 1CWK

PRD_000764

Structural Complex

Chemical ID: PRD_000764

IUPAC Name: CYCLOSPORIN D, 5,7 mutation

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C64 H117 N11 O12 S

Molecular weight: 1264.745

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(3R,6S,9R,12R,15R,18R,21S,24R,27R,30R,33S)-33-[(1R,2S)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-(methylsulfanyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
OpenEye OEToolkits	1.7.6	(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(1R,2R)-2-methyl-1-oxidanyl-hexyl]-6,9,18,24-tetrakis(2-methylpropyl)-27-methylsulfanyl-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1N(C)C(SC)C(=O)N(C(C(=O)NC(C(=O)N(C)C(C(=O)NC(C(=O)NC(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)NC1C(C)C)C(O)C(C)CCCC)C(C)C)CC(C)C)CC(C)C)C)C)CC(C)C)C(C)C)CC(C)C)C
InChI	InChI	1.03	InChI=1S/C64H117N11O12S/c1-27-28-29-41(16)52(76)51-56(80)68-49(39(12)13)61(85)75(25)64(88-26)63(87)70(20)45(31-35(4)5)55(79)67-48(38(10)11)60(84)69(19)44(30-34(2)3)54(78)65-42(17)53(77)66-43(18)57(81)71(21)46(32-36(6)7)58(82)72(22)47(33-37(8)9)59(83)73(23)50(40(14)15)62(86)74(51)24/h34-52,64,76H,27-33H2,1-26H3,(H,65,78)(H,66,77)(H,67,79)(H,68,80)/t41-,42+,43+,44+,45+,46+,47-,48-,49+,50+,51-,52+,64+/m0/s1
InChIKey	InChI	1.03	FPSOUMKPFTYXLL-ZTVQXDQWSA-N
SMILES_CANONICAL	CACTVS	3.370	CCCC[C@@H](C)[C@@H](O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](SC)N(C)C(=O)[C@@H](NC1=O)C(C)C)C(C)C
SMILES	CACTVS	3.370	CCCC[CH](C)[CH](O)[CH]1N(C)C(=O)[CH](C(C)C)N(C)C(=O)[CH](CC(C)C)N(C)C(=O)[CH](CC(C)C)N(C)C(=O)[CH](C)NC(=O)[CH](C)NC(=O)[CH](CC(C)C)N(C)C(=O)[CH](NC(=O)[CH](CC(C)C)N(C)C(=O)[CH](SC)N(C)C(=O)[CH](NC1=O)C(C)C)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCCC[C@@H](C)[C@H]([C@H]1C(=O)N[C@H](C(=O)N([C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)SC)C)C(C)C)O
SMILES	OpenEye OEToolkits	1.7.6	CCCCC(C)C(C1C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)SC)C)C(C)C)O

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL2372413
PubChem	6323519