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PDB Info pages Status search Chemie search: 5198 results BIRD

ZJN

ZJN
Name:	(3S)-2-benzyl-N'-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
Formula:	C27 H29 N5 O4
SMILES:	O=C(N1CCN(CC1)C(=O)NNC(=O)C1Cc2ccccc2CN1Cc1ccccc1)c1ccco1
InChi:	InChI=1S/C27H29N5O4/c33-25(28-29-27(35)31-14-12-30(13-15-31)26(34)24-11-6-16-36-24)23-17-21-9-4-5-10-22(21)19-32(23)18-20-7-2-1-3-8-20/h1-11,16,23H,12-15,17-19H2,(H,28,33)(H,29,35)/t23-/m0/s1
Definition date:	2023-03-14
Last modified:	2023-03-24
Release date:	2023-03-29
Identifier:	(3S)-2-benzyl-N'-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide

K3I

K3I
Name:	Zeaxanthin
Formula:	C40 H56 O2
SMILES:	CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C[CH](O)CC2(C)C
InChi:	InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11?,17-13+,18-14?,23-21+,24-22?,29-15+,30-16?,31-19+,32-20?/t35-,36?/m0/s1
Synonyms:	zeaxanthin
Definition date:	2022-05-18
Last modified:	2023-03-24
Release date:	2023-03-29
Identifier:	(1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol

BZV

BZV
Name:	tetracosanoic acid
Formula:	C24 H48 O2
SMILES:	CCCCCCCCCCCCCCCCCCCCCCCC(O)=O
InChi:	InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)
Synonyms:	lignoceric acid
Definition date:	2022-04-01
Last modified:	2023-03-24
Release date:	2023-03-29
Identifier:	tetracosanoic acid

X3D

X3D
Name:	(14S,17R)-20-amino-17-hydroxy-11,17-dioxo-12,16,18-trioxa-17lambda~5~-phosphaicosan-14-yl tetradecanoate
Formula:	C30 H60 N O8 P
SMILES:	NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChi:	InChI=1S/C30H60NO8P/c1-3-5-7-9-11-13-14-15-17-19-21-23-30(33)39-28(27-38-40(34,35)37-25-24-31)26-36-29(32)22-20-18-16-12-10-8-6-4-2/h28H,3-27,31H2,1-2H3,(H,34,35)/t28-/m0/s1
Definition date:	2022-10-26
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	(14S,17R)-20-amino-17-hydroxy-11,17-dioxo-12,16,18-trioxa-17lambda~5~-phosphaicosan-14-yl tetradecanoate

TT0

TT0
Name:	[(2~{S},7~{S},11~{S},15~{S},19~{R},22~{R},26~{S},30~{R},34~{R},38~{S},43~{S},47~{S},51~{S},55~{R},58~{R},62~{S},66~{R},70~{R})-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol
Formula:	C86 H172 O6
SMILES:	C[CH]1CCC[CH](C)CCC[CH](C)CC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCO[CH](CO)COCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCO[CH](CO)COCC[CH](C)CCC1
InChi:	InChI=1S/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-89-67-85(65-87)91-63-59-83(15)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-54-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-90-68-86(66-88)92-64-60-84(16)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-77(9)45-21-37-69/h69-88H,17-68H2,1-16H3/t69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81-,82-,83+,84+,85-,86-/m0/s1
Definition date:	2022-06-23
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	[(2~{S},7~{S},11~{S},15~{S},19~{R},22~{R},26~{S},30~{R},34~{R},38~{S},43~{S},47~{S},51~{S},55~{R},58~{R},62~{S},66~{R},70~{R})-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol

I9U

I9U
Name:	2-[4-(3,5-dimethylpyrazol-1-yl)-2,6-bis(fluoranyl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide
Formula:	C20 H20 F2 N4 O2
SMILES:	Cc1cc(C)n(n1)c2cc(F)c(CC(=O)Nc3noc4CCCCc34)c(F)c2
InChi:	InChI=1S/C20H20F2N4O2/c1-11-7-12(2)26(24-11)13-8-16(21)15(17(22)9-13)10-19(27)23-20-14-5-3-4-6-18(14)28-25-20/h7-9H,3-6,10H2,1-2H3,(H,23,25,27)
Definition date:	2022-03-03
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	2-[4-(3,5-dimethylpyrazol-1-yl)-2,6-bis(fluoranyl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide

IFT

IFT
Name:	2-[4-(2,4-dimethyl-1~{H}-imidazol-5-yl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide
Formula:	C20 H22 N4 O2
SMILES:	Cc1[nH]c(c(C)n1)c2ccc(CC(=O)Nc3noc4CCCCc34)cc2
InChi:	InChI=1S/C20H22N4O2/c1-12-19(22-13(2)21-12)15-9-7-14(8-10-15)11-18(25)23-20-16-5-3-4-6-17(16)26-24-20/h7-10H,3-6,11H2,1-2H3,(H,21,22)(H,23,24,25)
Definition date:	2022-03-17
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	2-[4-(2,4-dimethyl-1~{H}-imidazol-5-yl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide

IGQ

IGQ
Name:	(7~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
Formula:	C16 H16 N2 O2
SMILES:	O=C(Nc1noc2CCCCc12)[CH]3Cc4ccccc34
InChi:	InChI=1S/C16H16N2O2/c19-16(13-9-10-5-1-2-6-11(10)13)17-15-12-7-3-4-8-14(12)20-18-15/h1-2,5-6,13H,3-4,7-9H2,(H,17,18,19)/t13-/m1/s1
Definition date:	2022-03-18
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	(7~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

LW0

LW0
Name:	3-fluoro-N-[(1R,3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]benzamide
Formula:	C17 H14 F N5 O
SMILES:	Fc1cccc(c1)C(=O)NC1CC(c2nnn[NH]2)c2ccccc12
InChi:	InChI=1S/C17H14FN5O/c18-11-5-3-4-10(8-11)17(24)19-15-9-14(16-20-22-23-21-16)12-6-1-2-7-13(12)15/h1-8,14-15H,9H2,(H,19,24)(H,20,21,22,23)/t14-,15+/m0/s1
Definition date:	2022-03-08
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	3-fluoro-N-[(1R,3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]benzamide

OTI

OTI
Name:	3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid
Formula:	C29 H35 F N6 O5 S
SMILES:	CCOC(=O)C1=C(CN2CCN3[CH](C2)CN(CC(C)(C)C(O)=O)C3=O)NC(=N[CH]1c4cccc(F)c4C)c5sccn5
InChi:	InChI=1S/C29H35FN6O5S/c1-5-41-26(37)22-21(15-34-10-11-36-18(13-34)14-35(28(36)40)16-29(3,4)27(38)39)32-24(25-31-9-12-42-25)33-23(22)19-7-6-8-20(30)17(19)2/h6-9,12,18,23H,5,10-11,13-16H2,1-4H3,(H,32,33)(H,38,39)/t18-,23?/m0/s1
Synonyms:	Linvencorvir
Definition date:	2023-02-10
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid

7TT

7TT
Name:	Tetraphosphate
Formula:	H6 O13 P4
SMILES:	O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
InChi:	InChI=1S/H6O13P4/c1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h(H,7,8)(H,9,10)(H2,1,2,3)(H2,4,5,6)
Synonyms:	[oxidanyl(phosphonooxy)phosphoryl] phosphono hydrogen phosphate
Definition date:	2021-09-01
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	[oxidanyl(phosphonooxy)phosphoryl] phosphono hydrogen phosphate

JN9

JN9
Name:	1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
Formula:	C42 H60 N10 O5
SMILES:	NCCCC[CH]1NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)Cc4cccc(CNC(=O)[CH](CC5CCCCC5)NC(=O)[CH](CCCCNC1=O)NC(N)=N)c4
InChi:	InChI=1S/C42H60N10O5/c43-19-8-6-17-33-38(54)46-20-9-7-18-34(52-42(44)45)40(56)51-35(22-27-11-2-1-3-12-27)39(55)48-25-29-14-10-13-28(21-29)23-37(53)49-36(41(57)50-33)24-30-26-47-32-16-5-4-15-31(30)32/h4-5,10,13-16,21,26-27,33-36,47H,1-3,6-9,11-12,17-20,22-25,43H2,(H,46,54)(H,48,55)(H,49,53)(H,50,57)(H,51,56)(H4,44,45,52)/t33-,34+,35+,36-/m0/s1
Synonyms:	(2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL
Definition date:	2022-05-06
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	1-[(5~{R},8~{R},15~{S},18~{S})-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(1~{H}-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

R3Q

R3Q
Name:	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-diacetyloxy-10,14,16,16-tetramethyl-1,9,15-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
Formula:	C31 H38 O11
SMILES:	CC(=O)O[CH]1C(=O)[C]2(C)[CH](O)C[CH]3OC[C]3(OC(C)=O)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O)C[CH](O)C(=C1C5(C)C)C
InChi:	InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
Synonyms:	Baccatin III
Definition date:	2020-08-31
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-diacetyloxy-10,14,16,16-tetramethyl-1,9,15-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate

R3T

R3T
Name:	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-(2-bromanylethanoylamino)-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
Formula:	C40 H46 Br N O13
SMILES:	CC(=O)O[C]12CO[CH]1C[CH](O)[C]3(C)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O)C[CH](OC(=O)[CH](O)[CH](NC(=O)CBr)c6ccccc6)C(=C([CH](O)C3=O)C5(C)C)C
InChi:	InChI=1S/C40H46BrNO13/c1-20-24(53-36(50)31(47)29(42-27(45)18-41)22-12-8-6-9-13-22)17-40(51)34(54-35(49)23-14-10-7-11-15-23)32-38(5,33(48)30(46)28(20)37(40,3)4)25(44)16-26-39(32,19-52-26)55-21(2)43/h6-15,24-26,29-32,34,44,46-47,51H,16-19H2,1-5H3,(H,42,45)/t24-,25-,26+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1
Definition date:	2020-08-31
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-(2-bromanylethanoylamino)-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate

R42

R42
Name:	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-[(4-methoxy-2-methylidene-4-oxidanylidene-butanoyl)amino]-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
Formula:	C44 H51 N O15
SMILES:	COC(=O)CC(=C)C(=O)N[CH]([CH](O)C(=O)O[CH]1C[C]2(O)[CH](OC(=O)c3ccccc3)[CH]4[C](C)([CH](O)C[CH]5OC[C]45OC(C)=O)C(=O)[CH](O)C(=C1C)C2(C)C)c6ccccc6
InChi:	InChI=1S/C44H51NO15/c1-22(18-30(48)56-7)38(52)45-32(25-14-10-8-11-15-25)34(50)40(54)58-27-20-44(55)37(59-39(53)26-16-12-9-13-17-26)35-42(6,36(51)33(49)31(23(27)2)41(44,4)5)28(47)19-29-43(35,21-57-29)60-24(3)46/h8-17,27-29,32-35,37,47,49-50,55H,1,18-21H2,2-7H3,(H,45,52)/t27-,28-,29+,32-,33+,34+,35-,37-,42+,43-,44+/m0/s1
Definition date:	2020-08-31
Last modified:	2023-03-17
Release date:	2023-03-22
Identifier:	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-[(4-methoxy-2-methylidene-4-oxidanylidene-butanoyl)amino]-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate

VA0

VA0
Name:	Rifamycin S
Formula:	C37 H45 N O12
SMILES:	CC(=O)OC1C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C1C
InChi:	InChI=1S/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/b11-10?,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
Synonyms:	(2S,12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,9,11-tetraoxo-1,2,6,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
Definition date:	2022-08-18
Last modified:	2023-03-10
Release date:	2023-03-15
Identifier:	(2S,12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,9,11-tetraoxo-1,2,6,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate

M2I

M2I
Name:	[(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone
Formula:	C17 H12 F3 N5 O
SMILES:	FC(F)(F)c1cccc(c1)C(=O)N1CC(c2nnn[NH]2)c2ccccc12
InChi:	InChI=1S/C17H12F3N5O/c18-17(19,20)11-5-3-4-10(8-11)16(26)25-9-13(15-21-23-24-22-15)12-6-1-2-7-14(12)25/h1-8,13H,9H2,(H,21,22,23,24)/t13-/m1/s1
Definition date:	2022-03-11
Last modified:	2023-03-10
Release date:	2023-03-15
Identifier:	[(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone

M53

M53
Name:	tert-butyl {(3R)-3-[(1H-tetrazol-5-yl)carbamoyl]-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indol-3-yl}carbamate
Formula:	C23 H22 F3 N7 O4
SMILES:	O=C(Nc1nnn[NH]1)C1(NC(=O)OC(C)(C)C)CN(C(=O)c2cccc(c2)C(F)(F)F)c2ccccc21
InChi:	InChI=1S/C23H22F3N7O4/c1-21(2,3)37-20(36)28-22(18(35)27-19-29-31-32-30-19)12-33(16-10-5-4-9-15(16)22)17(34)13-7-6-8-14(11-13)23(24,25)26/h4-11H,12H2,1-3H3,(H,28,36)(H2,27,29,30,31,32,35)/t22-/m0/s1
Definition date:	2022-03-14
Last modified:	2023-03-10
Release date:	2023-03-15
Identifier:	tert-butyl {(3R)-3-[(1H-tetrazol-5-yl)carbamoyl]-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indol-3-yl}carbamate

M63

M63
Name:	(6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide
Formula:	C42 H49 Cl N8 O6 S
SMILES:	NCc1ccc(cc1)CNC(=O)C1Cc2ccc(NC(=O)CCN3CCN(CCC(=O)Nc4ccc(CC(NS(=O)(=O)c5cccc(Cl)c5)C(=O)N1)cc4)CC3)cc2
InChi:	InChI=1S/C42H49ClN8O6S/c43-33-2-1-3-36(26-33)58(56,57)49-38-25-30-10-14-35(15-11-30)47-40(53)17-19-51-22-20-50(21-23-51)18-16-39(52)46-34-12-8-29(9-13-34)24-37(48-42(38)55)41(54)45-28-32-6-4-31(27-44)5-7-32/h1-15,26,37-38,49H,16-25,27-28,44H2,(H,45,54)(H,46,52)(H,47,53)(H,48,55)/t37-,38+/m0/s1
Definition date:	2022-03-14
Last modified:	2023-03-10
Release date:	2023-03-15
Identifier:	(6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide

WMK

WMK
Name:	(1R,2S,3S,4R,5R,9S,11S,12S,14R)-7-amino-2,4,12-trihydroxy-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1~3,12~.0~5,11~.0~5,14~]pentadec-7-en-8-ium (non-preferred name)
Formula:	C11 H15 N3 O7
SMILES:	NC=1NC23C(O)C4OC5(O)OC(C2C(OC35)N=1)C4(O)CO
InChi:	InChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/t2-,3+,4-,5+,6+,7+,9+,10-,11+/m1/s1
Synonyms:	4,9-anhydro-tetrodotoxin
Definition date:	2022-09-29
Last modified:	2023-03-03
Release date:	2023-03-08
Identifier:	(1R,2S,3S,4R,5R,9S,11S,12S,14R)-7-amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1~3,12~.0~5,11~.0~5,14~]pentadec-7-ene-2,4,12-triol (non-preferred name)

YK3

YK3
Name:	tert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
Formula:	C25 H31 N5 O4 S2
SMILES:	CCS(=O)(=O)Nc1ccc(cc1)C1=NC(CC(=O)OC(C)(C)C)c2nnc(C)n2c2sc(C)c(C)c21
InChi:	InChI=1S/C25H31N5O4S2/c1-8-36(32,33)29-18-11-9-17(10-12-18)22-21-14(2)15(3)35-24(21)30-16(4)27-28-23(30)19(26-22)13-20(31)34-25(5,6)7/h9-12,19,29H,8,13H2,1-7H3/t19-/m0/s1
Definition date:	2023-02-09
Last modified:	2023-03-03
Release date:	2023-03-08
Identifier:	tert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate

WIH

WIH
Name:	5-(4-methoxyphenyl)-1H-tetrazole
Formula:	C8 H8 N4 O
SMILES:	COc1ccc(cc1)c1nnn[NH]1
InChi:	InChI=1S/C8H8N4O/c1-13-7-4-2-6(3-5-7)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)
Definition date:	2022-09-13
Last modified:	2023-03-03
Release date:	2023-03-08
Identifier:	5-(4-methoxyphenyl)-1H-tetrazole

WIK

WIK
Name:	(5P)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1H-tetrazole
Formula:	C14 H12 N4
SMILES:	Cc1ccc(cc1)c1ccccc1c1nnn[NH]1
InChi:	InChI=1S/C14H12N4/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14-15-17-18-16-14/h2-9H,1H3,(H,15,16,17,18)
Definition date:	2022-09-13
Last modified:	2023-03-03
Release date:	2023-03-08
Identifier:	(5P)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1H-tetrazole

WJK

WJK
Name:	(2S)-2-ethyl-4-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
Formula:	C23 H22 N6 O
SMILES:	CCC1CN(Cc2ccc(cc2)c2ccccc2c2nnn[NH]2)c2ncccc2O1
InChi:	InChI=1S/C23H22N6O/c1-2-18-15-29(23-21(30-18)8-5-13-24-23)14-16-9-11-17(12-10-16)19-6-3-4-7-20(19)22-25-27-28-26-22/h3-13,18H,2,14-15H2,1H3,(H,25,26,27,28)/t18-/m0/s1
Definition date:	2022-09-14
Last modified:	2023-03-03
Release date:	2023-03-08
Identifier:	(2S)-2-ethyl-4-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine

TO0

TO0
Name:	(4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form
Formula:	C61 H79 N13 O7
SMILES:	CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CC=CC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1
InChi:	InChI=1S/C61H79N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,13-14,19-21,23-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-12,15-18,22,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/b23-13+/t41-,45-,46+,50+,51-,56-/m0/s1
Definition date:	2022-07-27
Last modified:	2023-03-03
Release date:	2023-03-08
Identifier:	(4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide

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