ISDA: 1CWH

PRD_000767

Structural Complex

Chemical ID: PRD_000767

IUPAC Name: CYCLOSPORIN A, 7 mutation

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C63 H113 N11 O13

Molecular weight: 1232.637

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)-30-ethyl-27-(hydroxymethyl)-33-[(1S,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(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)-30-ethyl-27-(hydroxymethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,1R,2R)-2-methyl-1-oxidanyl-hex-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(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(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)NC1CC)C(O)C(C)C\C=C/C)C(C)C)CC(C)C)CC(C)C)C)C)CC(C)C)C(C)C)CC(C)C)C)CO
InChI	InChI	1.03	InChI=1S/C63H113N11O13/c1-25-27-28-40(15)52(76)51-56(80)66-43(26-2)58(82)72(22)48(33-75)61(85)68(18)45(30-35(5)6)55(79)67-49(38(11)12)62(86)69(19)44(29-34(3)4)54(78)64-41(16)53(77)65-42(17)57(81)70(20)46(31-36(7)8)59(83)71(21)47(32-37(9)10)60(84)73(23)50(39(13)14)63(87)74(51)24/h25,27,34-52,75-76H,26,28-33H2,1-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/t40-,41-,42-,43?,44?,45?,46-,47+,48?,49?,50?,51?,52?/m1/s1
InChIKey	InChI	1.03	CTUFGYGPQDHHDV-PZCKCJGGSA-N
SMILES_CANONICAL	CACTVS	3.370	CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(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](CO)N(C)C1=O)C(C)C
SMILES	CACTVS	3.370	CC[CH]1NC(=O)[CH]([CH](O)[CH](C)CC=CC)N(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](CO)N(C)C1=O)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC[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)N1)[C@@H]([C@H](C)C/C=C/C)O)C)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)CO)C
SMILES	OpenEye OEToolkits	1.7.6	CCC1C(=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)N(C(C(=O)N1)C(C(C)CC=CC)O)C)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)CO)C

Chemical Database Mapping

Database	Reference ID
PubChem	5287812