ISDA: 4IPZ

Structural Complex

Chemical ID: PRD_001130

IUPAC Name: SmBz, cyclosporin A derivative

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C70 H118 N11 O14

Molecular weight: 1337.751

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-{[(2R,3S,5R,8S,11R,14R,17R,20R,23S,26R,29S,32R)-32-ethyl-3-hydroxy-29-[(1R,2S,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl]methyl}benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(cc1)CC2N(C(=O)C(NC(=O)C(N(C(=O)C(N(C(=O)C(N(C(=O)C(N(C(=O)C(NC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(N(C2O)C)CC(C)C)C(C)C)C)CC(C)C)C)C)C)CC(C)C)C)CC(C)C)C)C(C)C)C)C(O)C(C)C\C=C/C)CC)C
InChI	InChI	1.03	InChI=1S/C70H119N11O14/c1-25-27-28-44(15)58(82)57-62(86)73-49(26-2)64(88)78(21)54(37-47-29-31-48(32-30-47)70(94)95)66(90)75(18)51(34-39(5)6)61(85)74-55(42(11)12)68(92)76(19)50(33-38(3)4)60(84)71-45(16)59(83)72-46(17)63(87)77(20)52(35-40(7)8)65(89)79(22)53(36-41(9)10)67(91)80(23)56(43(13)14)69(93)81(57)24/h25,27,29-32,38-46,49-58,66,82,90H,26,28,33-37H2,1-24H3,(H,71,84)(H,72,83)(H,73,86)(H,74,85)(H,94,95)
InChIKey	InChI	1.03	BQEFKINRHLLZSP-UHFFFAOYSA-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](Cc2ccc(cc2)C(O)=O)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](Cc2ccc(cc2)C(O)=O)N(C)C1=O)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC[C@H]1C(=O)N([C@@H]([C](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)O)Cc2ccc(cc2)C(=O)O)C
SMILES	OpenEye OEToolkits	1.7.6	CCC1C(=O)N(C([C](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)O)Cc2ccc(cc2)C(=O)O)C