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OHD

OHD
Name:	{(4Z)-2-[(1S)-1-aminoethyl]-4-[(3-chloro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C14 H14 Cl N3 O4
SMILES:	NC(C)C1=N/C(C(N1CC(O)=O)=O)=Cc2ccc(c(c2)Cl)O
InChi:	InChI=1S/C14H14ClN3O4/c1-7(16)13-17-10(14(22)18(13)6-12(20)21)5-8-2-3-11(19)9(15)4-8/h2-5,7,19H,6,16H2,1H3,(H,20,21)/b10-5-/t7-/m0/s1
Synonyms:	PEPTIDE DERIVED CHROMOPHORE
Definition date:	2019-06-25
Last modified:	2024-09-27
Release date:	2019-08-07
Identifier:	{(4Z)-2-[(1S)-1-aminoethyl]-4-[(3-chloro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

SXO

SXO
Name:	S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
Formula:	C19 H37 N2 O8 P S
SMILES:	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCCCC
InChi:	InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1
Definition date:	2009-04-01
Last modified:	2024-09-27
Identifier:	S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate

ZMD

ZMD
Name:	(3S)-2,1-benzoxaborole-1,3(3H)-diol
Formula:	C7 H7 B O3
SMILES:	OB1OC(O)c2ccccc12
InChi:	InChI=1S/C7H7BO3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7,9-10H/t7-/m0/s1
Definition date:	2021-05-07
Last modified:	2024-09-27
Release date:	2021-08-11
Identifier:	(3S)-2,1-benzoxaborole-1,3(3H)-diol

XTM

XTM
Name:	N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Formula:	C21 H30 F N3 O5
SMILES:	C2(=O)C(CC(NC(C(CC(C)C)NC(OCc1cccc(F)c1)=O)=O)CO)CCN2
InChi:	InChI=1S/C21H30FN3O5/c1-13(2)8-18(25-21(29)30-12-14-4-3-5-16(22)9-14)20(28)24-17(11-26)10-15-6-7-23-19(15)27/h3-5,9,13,15,17-18,26H,6-8,10-12H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1
Definition date:	2021-01-13
Last modified:	2024-09-27
Release date:	2022-12-07
Identifier:	N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

YKF

YKF
Name:	methyl 2-formyl-2-[3-methyl-4-(3-phenoxybenzamido)phenyl]hydrazine-1-carboxylate
Formula:	C23 H21 N3 O5
SMILES:	O=C(OC)NN(C=O)c1ccc(NC(=O)c2cc(Oc3ccccc3)ccc2)c(C)c1
InChi:	InChI=1S/C23H21N3O5/c1-16-13-18(26(15-27)25-23(29)30-2)11-12-21(16)24-22(28)17-7-6-10-20(14-17)31-19-8-4-3-5-9-19/h3-15H,1-2H3,(H,24,28)(H,25,29)
Definition date:	2023-02-09
Last modified:	2024-09-27
Release date:	2024-02-21
Identifier:	methyl 2-formyl-2-[3-methyl-4-(3-phenoxybenzamido)phenyl]hydrazine-1-carboxylate

O21

O21
Name:	N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
Formula:	C30 H36 Cl2 N8 O4
SMILES:	C(CN1CCN(C)CC1)CN(C(Nc2c(c(OC)cc(c2Cl)OC)Cl)=O)c3ncnc(c3)Nc4ccccc4NC(=O)C=C
InChi:	InChI=1S/C30H36Cl2N8O4/c1-5-26(41)36-21-10-7-6-9-20(21)35-24-18-25(34-19-33-24)40(12-8-11-39-15-13-38(2)14-16-39)30(42)37-29-27(31)22(43-3)17-23(44-4)28(29)32/h5-7,9-10,17-19H,1,8,11-16H2,2-4H3,(H,36,41)(H,37,42)(H,33,34,35)
Definition date:	2019-06-04
Last modified:	2024-09-27
Release date:	2019-06-19
Identifier:	N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide

MFH

MFH
Name:	[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propyl]carbamic acid
Formula:	C10 H14 N2 O3
SMILES:	N[CH](CNC(O)=O)Cc1ccc(O)cc1
InChi:	InChI=1S/C10H14N2O3/c11-8(6-12-10(14)15)5-7-1-3-9(13)4-2-7/h1-4,8,12-13H,5-6,11H2,(H,14,15)/t8-/m0/s1
Definition date:	2019-10-12
Last modified:	2024-09-27
Release date:	2021-02-17
Identifier:	[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propyl]carbamic acid

SXR

SXR
Name:	N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide
Formula:	C22 H35 N2 O7 P S
SMILES:	O=C(NCCC(=O)NCCSCCC(=O)CCc1ccccc1)C(O)C(C)(C)COP(O)O
InChi:	InChI=1S/C22H35N2O7PS/c1-22(2,16-31-32(29)30)20(27)21(28)24-12-10-19(26)23-13-15-33-14-11-18(25)9-8-17-6-4-3-5-7-17/h3-7,20,27,29-30H,8-16H2,1-2H3,(H,23,26)(H,24,28)/t20-/m1/s1
Definition date:	2014-10-16
Last modified:	2024-09-27
Release date:	2015-10-21
Identifier:	N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide

SJT

SJT
Name:	spliceostatin A (form II)
Formula:	C28 H45 N O8
SMILES:	CO[C]1(C)C[C](C)(O)[CH](O)[CH](O1)C=CC(C)=CC[CH]2O[CH](C)[CH](C[CH]2C)NC(=O)C=C[CH](C)OC(C)=O
InChi:	InChI=1S/C28H45NO8/c1-17(10-13-24-26(32)27(6,33)16-28(7,34-8)37-24)9-12-23-18(2)15-22(20(4)36-23)29-25(31)14-11-19(3)35-21(5)30/h9-11,13-14,18-20,22-24,26,32-33H,12,15-16H2,1-8H3,(H,29,31)/b13-10+,14-11-,17-9+/t18-,19-,20+,22+,23-,24+,26+,27-,28-/m0/s1
Synonyms:	[(~{Z},2~{S})-5-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(2~{R},3~{R},4~{S},6~{S})-6-methoxy-4,6-dimethyl-3,4-bis(oxidanyl)oxan-2-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate
Definition date:	2020-11-20
Last modified:	2024-09-27
Release date:	2021-08-04
Identifier:	[(~{Z},2~{S})-5-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(2~{R},3~{R},4~{S},6~{S})-6-methoxy-4,6-dimethyl-3,4-bis(oxidanyl)oxan-2-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate

VR
Name:	2-METHYLPROPYL HYDROGEN (R)-METHYLPHOSPHONATE
Formula:	C5 H13 O3 P
SMILES:	O=P(O)(OCC(C)C)C
InChi:	InChI=1S/C5H13O3P/c1-5(2)4-8-9(3,6)7/h5H,4H2,1-3H3,(H,6,7)
Definition date:	2010-09-02
Last modified:	2024-09-27
Identifier:	2-methylpropyl hydrogen (R)-methylphosphonate

4DB

4DB
Name:	(2S)-2-amino-4-[5-(dimethylamino)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]butanoic acid
Formula:	C14 H17 N3 O4
SMILES:	O=C(O)C(N)CCN2C(=O)c1ccc(cc1C2=O)N(C)C
InChi:	InChI=1S/C14H17N3O4/c1-16(2)8-3-4-9-10(7-8)13(19)17(12(9)18)6-5-11(15)14(20)21/h3-4,7,11H,5-6,15H2,1-2H3,(H,20,21)/t11-/m0/s1
Definition date:	2009-09-23
Last modified:	2024-09-27
Identifier:	(2S)-2-amino-4-[5-(dimethylamino)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]butanoic acid

PPN

PPN
Name:	PARA-NITROPHENYLALANINE
Formula:	C9 H10 N2 O4
SMILES:	[O-][N+](=O)c1ccc(cc1)CC(N)C(=O)O
InChi:	InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	4-nitro-L-phenylalanine

XTP

XTP
Name:	benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
Formula:	C21 H29 N3 O5
SMILES:	C3(=O)C(CC(CO)NC(C(CC1CC1)NC(=O)OCc2ccccc2)=O)CCN3
InChi:	InChI=1S/C21H29N3O5/c25-12-17(11-16-8-9-22-19(16)26)23-20(27)18(10-14-6-7-14)24-21(28)29-13-15-4-2-1-3-5-15/h1-5,14,16-18,25H,6-13H2,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1
Definition date:	2021-01-13
Last modified:	2024-09-27
Release date:	2021-07-07
Identifier:	benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate

VR0

VR0
Name:	N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithine
Formula:	C8 H17 N5 O3
SMILES:	O=C(O)C(N)CCCNC(=[N@H])NC(=O)NC
InChi:	InChI=1S/C8H17N5O3/c1-11-8(16)13-7(10)12-4-2-3-5(9)6(14)15/h5H,2-4,9H2,1H3,(H,14,15)(H4,10,11,12,13,16)/t5-/m0/s1
Definition date:	2010-11-01
Last modified:	2024-09-27
Identifier:	N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithine

XF8

XF8
Name:	(2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:	C28 H42 N4 O9 S2
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)(C(=O)NC1CC1)S(=O)(=O)O
InChi:	InChI=1S/C28H42N4O9S2/c1-17(2)14-21(31-26(36)41-16-27(3,4)42-20-8-6-5-7-9-20)24(34)32-22(15-18-12-13-29-23(18)33)28(37,43(38,39)40)25(35)30-19-10-11-19/h5-9,17-19,21-22,37H,10-16H2,1-4H3,(H,29,33)(H,30,35)(H,31,36)(H,32,34)(H,38,39,40)/t18-,21-,22-,28-/m0/s1
Definition date:	2022-11-14
Last modified:	2024-09-27
Release date:	2022-11-23
Identifier:	(2S,3S)-1-(cyclopropylamino)-2-hydroxy-3-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butane-2-sulfonic acid

MFL

MFL
Name:	tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
Formula:	C25 H37 N5 O7
SMILES:	CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)OC(C)(C)C)C3=O
InChi:	InChI=1S/C25H37N5O7/c1-25(2,3)37-24(36)29-16-6-5-11-30(23(16)35)18(12-14-7-8-14)21(33)28-17(19(31)22(34)26-4)13-15-9-10-27-20(15)32/h5-6,11,14-15,17-19,31H,7-10,12-13H2,1-4H3,(H,26,34)(H,27,32)(H,28,33)(H,29,36)/t15-,17-,18-,19+/m0/s1
Synonyms:	tert-butyl (1-((S)-3-cyclopropyl-1-(((S)-4-(methylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate
Definition date:	2022-07-27
Last modified:	2024-09-27
Release date:	2023-08-16
Identifier:	~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-[[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate

OHI

OHI
Name:	3-(2-OXO-2H-IMIDAZOL-4-YL)-L-ALANINE
Formula:	C6 H7 N3 O3
SMILES:	O=C1N=C(C=N1)CC(N)C(=O)O
InChi:	InChI=1S/C6H7N3O3/c7-4(5(10)11)1-3-2-8-6(12)9-3/h2,4H,1,7H2,(H,10,11)/t4-/m0/s1
Definition date:	2007-07-10
Last modified:	2024-09-27
Identifier:	3-(2-oxo-2H-imidazol-4-yl)-L-alanine

SJW

SJW
Name:	3-pyridin-3-ylpropanal
Formula:	C8 H9 N O2
SMILES:	OC(=O)CCc1cccnc1
InChi:	InChI=1S/C8H9NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4H2,(H,10,11)
Definition date:	2020-11-20
Last modified:	2024-09-27
Release date:	2021-12-01
Identifier:	3-pyridin-3-ylpropanoic acid

ZMK

ZMK
Name:	methyl 7-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxoheptanoate
Formula:	C19 H35 N2 O10 P S
SMILES:	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCCC(=O)OC
InChi:	InChI=1S/C19H35N2O10PS/c1-19(2,13-31-32(27,28)29)17(25)18(26)21-10-9-14(22)20-11-12-33-16(24)8-6-4-5-7-15(23)30-3/h17,25H,4-13H2,1-3H3,(H,20,22)(H,21,26)(H2,27,28,29)/t17-/m1/s1
Definition date:	2012-05-01
Last modified:	2024-09-27
Release date:	2012-10-12
Identifier:	methyl 7-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxoheptanoate

SXV

SXV
Name:	N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide
Formula:	C15 H29 N2 O8 P S
SMILES:	O=C(NCCSCCC(=O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChi:	InChI=1S/C15H29N2O8PS/c1-11(18)5-8-27-9-7-16-12(19)4-6-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,19)(H,17,21)(H2,22,23,24)/t13-/m1/s1
Definition date:	2009-04-01
Last modified:	2024-09-27
Identifier:	N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide

X1Z

X1Z
Name:	~{N}-[(1~{R})-1-cyclohexyl-2-[[(2~{R})-3-methoxy-1-oxidanylidene-1-[[1-[(1~{S})-1-oxidanyl-2-oxidanylidene-2-(1,3-thiazol-2-ylmethylamino)ethyl]cyclobutyl]amino]propan-2-yl]amino]-2-oxidanylidene-ethyl]-4,4-bis(fluoranyl)cyclohexane-1-carboxamide
Formula:	C29 H43 F2 N5 O6 S
SMILES:	COC[CH](NC(=O)[CH](NC(=O)C1CCC(F)(F)CC1)C2CCCCC2)C(=O)NC3(CCC3)[CH](O)C(=O)NCc4sccn4
InChi:	InChI=1S/C29H43F2N5O6S/c1-42-17-20(25(39)36-28(10-5-11-28)23(37)27(41)33-16-21-32-14-15-43-21)34-26(40)22(18-6-3-2-4-7-18)35-24(38)19-8-12-29(30,31)13-9-19/h14-15,18-20,22-23,37H,2-13,16-17H2,1H3,(H,33,41)(H,34,40)(H,35,38)(H,36,39)/t20-,22-,23-/m1/s1
Definition date:	2023-10-19
Last modified:	2024-09-27
Release date:	2024-08-28
Identifier:	~{N}-[(1~{R})-1-cyclohexyl-2-[[(2~{R})-3-methoxy-1-oxidanylidene-1-[[1-[(1~{S})-1-oxidanyl-2-oxidanylidene-2-(1,3-thiazol-2-ylmethylamino)ethyl]cyclobutyl]amino]propan-2-yl]amino]-2-oxidanylidene-ethyl]-4,4-bis(fluoranyl)cyclohexane-1-carboxamide

VR4

VR4
Name:	N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide
Formula:	C29 H38 N4 O6
SMILES:	C(c1ccccc1)OC(NC(C(=O)NC(C(O)C(NCc2ccccc2)=O)CC3CCNC3=O)CC(C)C)=O
InChi:	InChI=1S/C29H38N4O6/c1-19(2)15-24(33-29(38)39-18-21-11-7-4-8-12-21)27(36)32-23(16-22-13-14-30-26(22)35)25(34)28(37)31-17-20-9-5-3-6-10-20/h3-12,19,22-25,34H,13-18H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/t22-,23-,24-,25+/m0/s1
Synonyms:	GC376 alpha-ketoamide analog (bound form)
Definition date:	2020-09-09
Last modified:	2024-09-27
Release date:	2021-01-13
Identifier:	N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide

YKM

YKM
Name:	(1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Formula:	C22 H37 F2 N3 O8 S
SMILES:	CC(C)CC(NC(=O)OC(C)C1CCC(F)(F)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C22H37F2N3O8S/c1-12(2)10-16(27-21(31)35-13(3)14-4-7-22(23,24)8-5-14)19(29)26-17(20(30)36(32,33)34)11-15-6-9-25-18(15)28/h12-17,20,30H,4-11H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t13-,15-,16-,17-,20+/m0/s1
Definition date:	2021-03-11
Last modified:	2024-09-27
Release date:	2021-03-24
Identifier:	(1R,2S)-2-[(N-{[(1S)-1-(4,4-difluorocyclohexyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

ZMO

ZMO
Name:	S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (9Z)-octadec-9-enethioate
Formula:	C29 H55 N2 O8 P S
SMILES:	OP(=O)(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC=C/CCCCCCCC)O
InChi:	InChI=1S/C29H55N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)41-23-22-30-25(32)20-21-31-28(35)27(34)29(2,3)24-39-40(36,37)38/h11-12,27,34H,4-10,13-24H2,1-3H3,(H,30,32)(H,31,35)(H2,36,37,38)/b12-11-/t27-/m1/s1
Definition date:	2008-09-23
Last modified:	2024-09-27
Identifier:	S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (9Z)-octadec-9-enethioate

NNA

NNA
Name:	(1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C36 H63 N5 O7 S
SMILES:	O=C(N3C(C(=O)NC(CCCC)C(O)C(=O)NC1CC1)C2C(C)(C2C3)C)C(NC(=O)NC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(C)(C)C
InChi:	InChI=1S/C36H63N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-28,42H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25-,26-,27+,28+/m0/s1
Synonyms:	Narlaprevir, bound form
Definition date:	2010-03-09
Last modified:	2024-09-27
Identifier:	(1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

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