ISDA: 1CPI

Structural Complex

Chemical ID: PRD_000407

IUPAC Name: 1-{(2R)-2-[(8R,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl}-L-prolyl-L-isoleucyl-L-valinamide

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C34 H53 N7 O8

Molecular weight: 687.827

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-{(2R)-2-[(8R,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl}-L-prolyl-L-isoleucyl-L-valinamide
OpenEye OEToolkits	1.7.6	(2S)-N-[(2S,3S)-1-[[(2S)-1-azanyl-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]-1-[(2R)-2-[(3S,6S)-6-(2-azanyl-2-oxidanylidene-ethyl)-5,8-bis(oxidanylidene)-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]-2-oxidanyl-ethyl]pyrrolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N)C(NC(=O)C(NC(=O)C1N(CCC1)CC(O)C3NC(=O)C(NC(=O)CCCOc2ccc(cc2)C3)CC(=O)N)C(C)CC)C(C)C
InChI	InChI	1.03	InChI=1S/C34H53N7O8/c1-5-20(4)30(34(48)39-29(19(2)3)31(36)45)40-33(47)25-8-6-14-41(25)18-26(42)23-16-21-10-12-22(13-11-21)49-15-7-9-28(44)37-24(17-27(35)43)32(46)38-23/h10-13,19-20,23-26,29-30,42H,5-9,14-18H2,1-4H3,(H2,35,43)(H2,36,45)(H,37,44)(H,38,46)(H,39,48)(H,40,47)/t20-,23+,24-,25-,26-,29-,30+/m1/s1
InChIKey	InChI	1.03	NTXPPIBCRQQDJL-OCOKSXSFSA-N
SMILES_CANONICAL	CACTVS	3.370	CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@@H]2Cc3ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N2)cc3)C(=O)N[C@@H](C(C)C)C(N)=O
SMILES	CACTVS	3.370	CC[CH](C)[CH](NC(=O)[CH]1CCCN1C[CH](O)[CH]2Cc3ccc(OCCCC(=O)N[CH](CC(N)=O)C(=O)N2)cc3)C(=O)N[CH](C(C)C)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C[C@H]([C@@H]2Cc3ccc(cc3)OCCCC(=O)N[C@H](C(=O)N2)CC(=O)N)O
SMILES	OpenEye OEToolkits	1.7.6	CCC(C)C(C(=O)NC(C(C)C)C(=O)N)NC(=O)C1CCCN1CC(C2Cc3ccc(cc3)OCCCC(=O)NC(C(=O)N2)CC(=O)N)O

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL1235296
PubChem	444478

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