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PDB Info pages Status search Chemie search: 7241 results BIRD

QDY

QDY
Name:	tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
Formula:	C34 H39 N3 O3 S
SMILES:	C(C(NC(OC(C)(C)C)=O)Cc2c1ccccc1ccc2)SC(C(NCCc3cccnc3)=O)Cc4ccccc4
InChi:	InChI=1S/C34H39N3O3S/c1-34(2,3)40-33(39)37-29(22-28-16-9-15-27-14-7-8-17-30(27)28)24-41-31(21-25-11-5-4-6-12-25)32(38)36-20-18-26-13-10-19-35-23-26/h4-17,19,23,29,31H,18,20-22,24H2,1-3H3,(H,36,38)(H,37,39)/t29-,31+/m1/s1
Definition date:	2019-10-17
Last modified:	2020-01-31
Release date:	2020-02-05
Identifier:	tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate

QE4

QE4
Name:	tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
Formula:	C34 H39 N3 O3 S
SMILES:	CC(OC(NC(CSC(Cc1ccccc1)C(=O)NCCc2cnccc2)Cc3cccc4c3cccc4)=O)(C)C
InChi:	InChI=1S/C34H39N3O3S/c1-34(2,3)40-33(39)37-29(22-28-16-9-15-27-14-7-8-17-30(27)28)24-41-31(21-25-11-5-4-6-12-25)32(38)36-20-18-26-13-10-19-35-23-26/h4-17,19,23,29,31H,18,20-22,24H2,1-3H3,(H,36,38)(H,37,39)/t29-,31+/m0/s1
Definition date:	2019-10-17
Last modified:	2020-01-31
Release date:	2020-02-05
Identifier:	tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate

QEA

QEA
Name:	tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
Formula:	C32 H38 N4 O3 S
SMILES:	C(SC(C(=O)NCCc1cnccc1)Cc2ccccc2)C(Cc3cnc4c3cccc4)NC(=O)OC(C)(C)C
InChi:	InChI=1S/C32H38N4O3S/c1-32(2,3)39-31(38)36-26(19-25-21-35-28-14-8-7-13-27(25)28)22-40-29(18-23-10-5-4-6-11-23)30(37)34-17-15-24-12-9-16-33-20-24/h4-14,16,20-21,26,29,35H,15,17-19,22H2,1-3H3,(H,34,37)(H,36,38)/t26-,29+/m1/s1
Definition date:	2019-10-18
Last modified:	2020-01-31
Release date:	2020-02-05
Identifier:	tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate

QEP

QEP
Name:	tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
Formula:	C33 H38 N4 O3 S
SMILES:	CC(OC(=O)NC(CSCC(Nc1ccccc1)C(=O)NCc2cnccc2)Cc3cccc4c3cccc4)(C)C
InChi:	InChI=1S/C33H38N4O3S/c1-33(2,3)40-32(39)37-28(19-26-14-9-13-25-12-7-8-17-29(25)26)22-41-23-30(36-27-15-5-4-6-16-27)31(38)35-21-24-11-10-18-34-20-24/h4-18,20,28,30,36H,19,21-23H2,1-3H3,(H,35,38)(H,37,39)/t28-,30-/m0/s1
Definition date:	2019-10-18
Last modified:	2020-01-31
Release date:	2020-02-05
Identifier:	tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate

QES

QES
Name:	tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
Formula:	C31 H37 N5 O3 S
SMILES:	CC(OC(NC(CSCC(C(NCc1cnccc1)=O)Nc2ccccc2)Cc4c3c(cccc3)nc4)=O)(C)C
InChi:	InChI=1S/C31H37N5O3S/c1-31(2,3)39-30(38)36-25(16-23-19-33-27-14-8-7-13-26(23)27)20-40-21-28(35-24-11-5-4-6-12-24)29(37)34-18-22-10-9-15-32-17-22/h4-15,17,19,25,28,33,35H,16,18,20-21H2,1-3H3,(H,34,37)(H,36,38)/t25-,28-/m1/s1
Definition date:	2019-10-18
Last modified:	2020-01-31
Release date:	2020-02-05
Identifier:	tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate

863

863
Name:	5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one
Formula:	C20 H28 N2 O3
SMILES:	COc1ccc(cc1OC2CCCC2)C3=NN(C(C)C)C(=O)C3(C)C
InChi:	InChI=1S/C20H28N2O3/c1-13(2)22-19(23)20(3,4)18(21-22)14-10-11-16(24-5)17(12-14)25-15-8-6-7-9-15/h10-13,15H,6-9H2,1-5H3
Definition date:	2019-01-13
Last modified:	2020-01-31
Release date:	2020-02-05
Identifier:	5-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one

J32

J32
Name:	[(2~{S})-1-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl] dihydrogen phosphate
Formula:	C28 H23 O6 P
SMILES:	OC[CH](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)O[P](O)(O)=O
InChi:	InChI=1S/C28H23O6P/c29-16-25(34-35(30,31)32)18-33-17-20-6-4-19(5-7-20)8-9-21-10-11-24-13-12-22-2-1-3-23-14-15-26(21)28(24)27(22)23/h1-7,10-15,25,29H,16-18H2,(H2,30,31,32)/t25-/m0/s1
Definition date:	2019-01-16
Last modified:	2020-01-31
Release date:	2020-02-05
Identifier:	[(2~{S})-1-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl] dihydrogen phosphate

RX4

RX4
Name:	N~2~-acetyl-N-{(1R)-1-[(S)-[(2S)-3-{[(2S)-1-amino-1-oxopropan-2-yl]amino}-2-methyl-3-oxopropyl](hydroxy)phosphoryl]-2-phenylethyl}-L-alpha-asparagine
Formula:	C21 H31 N4 O8 P
SMILES:	O=C(N)C(NC(=O)C(C)CP(=O)(O)C(NC(=O)C(NC(=O)C)CC(=O)O)Cc1ccccc1)C
InChi:	InChI=1S/C21H31N4O8P/c1-12(20(30)23-13(2)19(22)29)11-34(32,33)17(9-15-7-5-4-6-8-15)25-21(31)16(10-18(27)28)24-14(3)26/h4-8,12-13,16-17H,9-11H2,1-3H3,(H2,22,29)(H,23,30)(H,24,26)(H,25,31)(H,27,28)(H,32,33)/t12-,13+,16+,17-/m1/s1
Synonyms:	Ac-Asp-(L)Phe(PO2CH2)(L)Ala-Ala-NH2
Definition date:	2010-03-15
Last modified:	2020-01-26
Identifier:	N~2~-acetyl-N-{(1R)-1-[(S)-[(2S)-3-{[(2S)-1-amino-1-oxopropan-2-yl]amino}-2-methyl-3-oxopropyl](hydroxy)phosphoryl]-2-phenylethyl}-L-alpha-asparagine

KNI

KNI
Name:	(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Formula:	C33 H41 N5 O6 S2
SMILES:	O=C(NC(C)(C)C)C4N(C(=O)C(O)C(NC(=O)C(NC(=O)COc2c1ccncc1ccc2)CSC)Cc3ccccc3)CSC4
InChi:	InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
Synonyms:	KNI-272
Definition date:	1999-07-08
Last modified:	2020-01-26
Identifier:	(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide

JJE

JJE
Name:	~{N}-(2-chloranyl-6-fluoranyl-phenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-5-fluoranyl-2-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-benzamide
Formula:	C21 H18 Cl F5 N4 O4
SMILES:	CCN1C(=NN(C1=O)c2cc(O[CH](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)CO
InChi:	InChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33)/t10-/m0/s1
Synonyms:	BAY 2402234
Definition date:	2019-02-27
Last modified:	2020-01-26
Release date:	2019-06-05
Identifier:	~{N}-(2-chloranyl-6-fluoranyl-phenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-5-fluoranyl-2-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-benzamide

700

700
Name:	[5-CHLORO-1H-INDOL-2-CARBONYL-PHENYLALANINYL]-AZETIDINE-3-CARBOXYLIC ACID
Formula:	C22 H20 Cl N3 O4
SMILES:	O=C(O)C4CN(C(=O)C(NC(=O)c2cc1cc(Cl)ccc1n2)Cc3ccccc3)C4
InChi:	InChI=1S/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1
Synonyms:	CP403700
Definition date:	2000-05-09
Last modified:	2020-01-25
Identifier:	1-{N-[(5-chloro-1H-indol-2-yl)carbonyl]-L-phenylalanyl}azetidine-3-carboxylic acid

2CG

2CG
Name:	(1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid
Formula:	C7 H9 N O6
SMILES:	O=C(O)C1C(C(=O)O)C1C(N)C(=O)O
InChi:	InChI=1S/C7H9NO6/c8-4(7(13)14)1-2(5(9)10)3(1)6(11)12/h1-4H,8H2,(H,9,10)(H,11,12)(H,13,14)/t2-,3-,4+/m1/s1
Synonyms:	(2S,2'R,3'R)-2-(2',3'-dicarboxycyclopropyl)glycine
Definition date:	2007-07-16
Last modified:	2020-01-25
Identifier:	(1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid

K8B

K8B
Name:	4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{E})-prop-1-enyl]piperidine
Formula:	C19 H29 N
SMILES:	CC=CN1CCC(CC1)CCc2ccc(cc2)C(C)C
InChi:	InChI=1S/C19H29N/c1-4-13-20-14-11-18(12-15-20)6-5-17-7-9-19(10-8-17)16(2)3/h4,7-10,13,16,18H,5-6,11-12,14-15H2,1-3H3/b13-4+
Definition date:	2019-05-02
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{E})-prop-1-enyl]piperidine

S43

S43
Name:	(4~{S},5~{S},9~{S})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione
Formula:	C28 H45 N3 O5
SMILES:	CC(C)[CH]1NC(=O)C[CH](O)[CH](Cc2ccccc2)NC(=O)OCCCCCCCCCCCNC1=O
InChi:	InChI=1S/C28H45N3O5/c1-21(2)26-27(34)29-17-13-8-6-4-3-5-7-9-14-18-36-28(35)30-23(24(32)20-25(33)31-26)19-22-15-11-10-12-16-22/h10-12,15-16,21,23-24,26,32H,3-9,13-14,17-20H2,1-2H3,(H,29,34)(H,30,35)(H,31,33)/t23-,24-,26-/m0/s1
Definition date:	2018-12-21
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	(4~{S},5~{S},9~{S})-5-oxidanyl-4-(phenylmethyl)-9-propan-2-yl-1-oxa-3,8,11-triazacyclodocosane-2,7,10-trione

FHW

FHW
Name:	(2~{R})-3-phenyl-2-(2~{H}-1,2,3,4-tetrazol-5-yl)propanehydrazide
Formula:	C10 H12 N6 O
SMILES:	NNC(=O)[CH](Cc1ccccc1)c2n[nH]nn2
InChi:	InChI=1S/C10H12N6O/c11-12-10(17)8(9-13-15-16-14-9)6-7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,17)(H,13,14,15,16)/t8-/m1/s1
Definition date:	2018-07-10
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	(2~{R})-3-phenyl-2-(2~{H}-1,2,3,4-tetrazol-5-yl)propanehydrazide

FHZ

FHZ
Name:	(2~{R})-3-(4-methoxyphenyl)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)propanehydrazide
Formula:	C11 H14 N6 O2
SMILES:	COc1ccc(C[CH](C(=O)NN)c2n[nH]nn2)cc1
InChi:	InChI=1S/C11H14N6O2/c1-19-8-4-2-7(3-5-8)6-9(11(18)13-12)10-14-16-17-15-10/h2-5,9H,6,12H2,1H3,(H,13,18)(H,14,15,16,17)/t9-/m1/s1
Definition date:	2018-07-10
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	(2~{R})-3-(4-methoxyphenyl)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)propanehydrazide

HVT

HVT
Name:	(3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
Formula:	C32 H47 N3 O4
SMILES:	CC(C)[CH]1NC(=O)C[CH](O)[CH](Cc2ccc3ccccc3c2)NC(=O)CCCCCCCCCCCNC1=O
InChi:	InChI=1S/C32H47N3O4/c1-23(2)31-32(39)33-19-13-9-7-5-3-4-6-8-10-16-29(37)34-27(28(36)22-30(38)35-31)21-24-17-18-25-14-11-12-15-26(25)20-24/h11-12,14-15,17-18,20,23,27-28,31,36H,3-10,13,16,19,21-22H2,1-2H3,(H,33,39)(H,34,37)(H,35,38)/t27-,28-,31-/m0/s1
Definition date:	2018-12-21
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	(3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione

HWE

HWE
Name:	(3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
Formula:	C28 H45 N3 O4
SMILES:	CC(C)[CH]1NC(=O)C[CH](O)[CH](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
InChi:	InChI=1S/C28H45N3O4/c1-21(2)27-28(35)29-18-14-9-7-5-3-4-6-8-13-17-25(33)30-23(24(32)20-26(34)31-27)19-22-15-11-10-12-16-22/h10-12,15-16,21,23-24,27,32H,3-9,13-14,17-20H2,1-2H3,(H,29,35)(H,30,33)(H,31,34)/t23-,24-,27-/m0/s1
Definition date:	2018-12-30
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	(3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione

HY5

HY5
Name:	FC-NCPC
Formula:	C36 H57 N O10
SMILES:	COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](COC(C)(C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH](O)[C]4(C)C=C12)[CH](C)CNC(=O)C5CC5
InChi:	InChI=1S/C36H57NO10/c1-8-35(4,5)45-17-25-29(40)30(41)31(42)34(46-25)47-32-27-23(18(2)15-37-33(43)20-9-10-20)13-26(38)36(27,6)14-24-21(16-44-7)11-12-22(24)19(3)28(32)39/h8,14,18-22,25-26,28-32,34,38-42H,1,9-13,15-17H2,2-7H3,(H,37,43)/b24-14-/t18-,19-,21-,22+,25-,26+,28-,29-,30+,31-,32-,34-,36+/m1/s1
Definition date:	2019-01-02
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]cyclopropanecarboxamide

HYK

HYK
Name:	1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
Formula:	C34 H39 N7 O2
SMILES:	CC(C)c1nnc2ccc(O[CH]3CC[CH](NC(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12
InChi:	InChI=1S/C34H39N7O2/c1-21(2)32-38-37-30-18-15-24(20-40(30)32)43-28-17-16-27(25-9-7-8-10-26(25)28)35-33(42)36-31-19-29(34(4,5)6)39-41(31)23-13-11-22(3)12-14-23/h7-15,18-21,27-28H,16-17H2,1-6H3,(H2,35,36,42)/t27-,28-/m0/s1
Definition date:	2019-01-04
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

HYW

HYW
Name:	1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
Formula:	C34 H39 N7 O2
SMILES:	CC(C)c1nnc2ccc(O[CH]3CC[CH](NC(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12
InChi:	InChI=1S/C34H39N7O2/c1-21(2)32-38-37-30-18-15-24(20-40(30)32)43-28-17-16-27(25-9-7-8-10-26(25)28)35-33(42)36-31-19-29(34(4,5)6)39-41(31)23-13-11-22(3)12-14-23/h7-15,18-21,27-28H,16-17H2,1-6H3,(H2,35,36,42)/t27-,28+/m0/s1
Definition date:	2019-01-04
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

KXJ

KXJ
Name:	N~2~-[3-(2-hydroxyethoxy)propanoyl]-N-phenyl-N~6~-tetradecanethioyl-L-lysinamide
Formula:	C31 H53 N3 O4 S
SMILES:	C(Nc1ccccc1)(=O)C(CCCCNC(CCCCCCCCCCCCC)=S)NC(=O)CCOCCO
InChi:	InChI=1S/C31H53N3O4S/c1-2-3-4-5-6-7-8-9-10-11-15-21-30(39)32-23-17-16-20-28(34-29(36)22-25-38-26-24-35)31(37)33-27-18-13-12-14-19-27/h12-14,18-19,28,35H,2-11,15-17,20-26H2,1H3,(H,32,39)(H,33,37)(H,34,36)/t28-/m0/s1
Definition date:	2019-01-23
Last modified:	2020-01-17
Release date:	2020-01-22
Identifier:	N~2~-[3-(2-hydroxyethoxy)propanoyl]-N-phenyl-N~6~-tetradecanethioyl-L-lysinamide

JPE

JPE
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-pyridin-3-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate
Formula:	C18 H22 N8 O8 S
SMILES:	N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(nc23)c4cccnc4
InChi:	InChI=1S/C18H22N8O8S/c19-9(5-27)17(30)25-35(31,32)33-6-10-12(28)13(29)18(34-10)26-7-22-11-14(20)23-15(24-16(11)26)8-2-1-3-21-4-8/h1-4,7,9-10,12-13,18,27-29H,5-6,19H2,(H,25,30)(H2,20,23,24)/t9-,10+,12+,13+,18+/m0/s1
Definition date:	2019-03-14
Last modified:	2020-01-17
Release date:	2020-01-22
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-pyridin-3-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate

NRK

NRK
Name:	(1~{R},2~{S})-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-~{N}-(5-fluoranylpyridin-2-yl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide
Formula:	C22 H20 F2 N4 O2
SMILES:	Cc1ncc(OC[C]2(C[CH]2C(=O)Nc3ccc(F)cn3)c4cccc(F)c4)c(C)n1
InChi:	InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1
Definition date:	2019-12-11
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	(1~{R},2~{S})-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-~{N}-(5-fluoranylpyridin-2-yl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide

PKG

PKG
Name:	(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid
Formula:	C28 H28 N4 O3
SMILES:	c12CCN(Cc1cc(cc2)C(c4c(C)c3nnn(c3cc4)CC)CC(O)=O)C(=O)c5ccccc5
InChi:	InChI=1S/C28H28N4O3/c1-3-32-25-12-11-23(18(2)27(25)29-30-32)24(16-26(33)34)21-10-9-19-13-14-31(17-22(19)15-21)28(35)20-7-5-4-6-8-20/h4-12,15,24H,3,13-14,16-17H2,1-2H3,(H,33,34)/t24-/m0/s1
Definition date:	2019-08-12
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid

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